azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole

C318H431N63O30S15 — CID 162246536

IUPACazepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole
SMILESC1=CCCNCC1.C1=CCNC1.C1=CCNCC1.C1=CCNCCC1.C1=CCOC=C1.C1CCCNCC1.C1CCCOCC1.C1CCCSCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CCSCC1.C1CNCCN1.C1CNSCN1.C1COCCN1.C1COSC1.C1CSCCN1.C1CSCCO1.O=C1C=CCCN1.O=C1C=CCN1.O=C1CCCCN1.O=C1CCCCS1.O=C1CCCN1.O=C1CCCO1.O=C1CCCS1.O=C1COCCN1.O=S1(=O)CCNCC1.O=S1CCNCC1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnncc2c1.c1ccc2n[nH]nc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnc2c(c1)CCCN2.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncc2c(n1)NCCC2.c1ncncn1.c1ncon1
InChIInChI=1S/2C9H11N.C8H10N2.3C8H6N2.C8H9N.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.C7H9N3.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H5N3.C6H13N.2C6H11N.C6H12O.C6H12S.C5H9NO.C5H7NO.C5H11N.C5H9N.C5H5N.C5H8OS.C5H6O.C5H10S.C4H10N2.3C4H4N2.C4H9NO2S.C4H7NO2.C4H9NOS.C4H9NO.C4H7NO.C4H5NO.C4H9NS.C4H9N.C4H7N.C4H5N.C4H6O2.C4H8OS.C4H6OS.C4H8O.C4H4O.C4H8S.C4H4S.C3H3N3.C3H8N2S.C3H4N2.2C3H3NO.C3H3NS.C3H6OS.C2H3N3.C2H2N2O/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-10-7(6)9-3-1;4*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;5*1-2-4-6-7-5-3-1;2*7-5-3-1-2-4-6-5;3*1-2-4-6-5-3-1;6-5-3-1-2-4-7-5;2*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6-8(7)3-1-5-2-4-8;6-4-3-7-2-1-5-4;6-7-3-1-5-2-4-7;1-3-6-4-2-5-1;2*6-4-2-1-3-5-4;1-3-6-4-2-5-1;3*1-2-4-5-3-1;5-4-2-1-3-6-4;1-3-6-4-2-5-1;5-4-2-1-3-6-4;4*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1,3,5H,2,4,6H2,(H,9,10);3*1-6H;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;4-5H,1-3H2,(H,8,9,10);1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H,(H,7,8,9);7H,1-6H2;1,3,7H,2,4-6H2;1-2,7H,3-6H2;2*1-6H2;1-4H2,(H,6,7);1,3H,2,4H2,(H,6,7);6H,1-5H2;1-2,6H,3-5H2;1-5H;1-4H2;1-4H,5H2;1-5H2;5-6H,1-4H2;3*1-4H;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;5H,1-4H2;1-3H2,(H,5,6);1-2H,3H2,(H,5,6);5H,1-4H2;5H,1-4H2;1-2,5H,3-4H2;1-5H;1-3H2;1-4H2;1-3H2;1-4H2;1-4H;1-4H2;1-4H;1-3H;4-5H,1-3H2;1-3H,(H,4,5);3*1-3H;1-3H2;1-2H,(H,3,4,5);1-2H
InChIKeyZXKHLQRPXYPENS-UHFFFAOYSA-N
MW6097.36 g/mol
LogP54.91
Rot. Bonds

About azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole

azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole (PubChem CID 162246536) has the molecular formula C318H431N63O30S15 and a molecular weight of 6097.36 g/mol. Its IUPAC name is azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole.

Molecular Properties

Compound Nameazepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole
PubChem CID162246536
Molecular FormulaC318H431N63O30S15
Molecular Weight6097.36 g/mol
Exact Mass6091.99
IUPAC Nameazepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole
SMILESC1=CCCNCC1.C1=CCNC1.C1=CCNCC1.C1=CCNCCC1.C1=CCOC=C1.C1CCCNCC1.C1CCCOCC1.C1CCCSCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CCSCC1.C1CNCCN1.C1CNSCN1.C1COCCN1.C1COSC1.C1CSCCN1.C1CSCCO1.O=C1C=CCCN1.O=C1C=CCN1.O=C1CCCCN1.O=C1CCCCS1.O=C1CCCN1.O=C1CCCO1.O=C1CCCS1.O=C1COCCN1.O=S1(=O)CCNCC1.O=S1CCNCC1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnncc2c1.c1ccc2n[nH]nc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnc2c(c1)CCCN2.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncc2c(n1)NCCC2.c1ncncn1.c1ncon1
InChIInChI=1S/2C9H11N.C8H10N2.3C8H6N2.C8H9N.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.C7H9N3.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H5N3.C6H13N.2C6H11N.C6H12O.C6H12S.C5H9NO.C5H7NO.C5H11N.C5H9N.C5H5N.C5H8OS.C5H6O.C5H10S.C4H10N2.3C4H4N2.C4H9NO2S.C4H7NO2.C4H9NOS.C4H9NO.C4H7NO.C4H5NO.C4H9NS.C4H9N.C4H7N.C4H5N.C4H6O2.C4H8OS.C4H6OS.C4H8O.C4H4O.C4H8S.C4H4S.C3H3N3.C3H8N2S.C3H4N2.2C3H3NO.C3H3NS.C3H6OS.C2H3N3.C2H2N2O/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-10-7(6)9-3-1;4*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;5*1-2-4-6-7-5-3-1;2*7-5-3-1-2-4-6-5;3*1-2-4-6-5-3-1;6-5-3-1-2-4-7-5;2*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6-8(7)3-1-5-2-4-8;6-4-3-7-2-1-5-4;6-7-3-1-5-2-4-7;1-3-6-4-2-5-1;2*6-4-2-1-3-5-4;1-3-6-4-2-5-1;3*1-2-4-5-3-1;5-4-2-1-3-6-4;1-3-6-4-2-5-1;5-4-2-1-3-6-4;4*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1,3,5H,2,4,6H2,(H,9,10);3*1-6H;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;4-5H,1-3H2,(H,8,9,10);1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H,(H,7,8,9);7H,1-6H2;1,3,7H,2,4-6H2;1-2,7H,3-6H2;2*1-6H2;1-4H2,(H,6,7);1,3H,2,4H2,(H,6,7);6H,1-5H2;1-2,6H,3-5H2;1-5H;1-4H2;1-4H,5H2;1-5H2;5-6H,1-4H2;3*1-4H;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;5H,1-4H2;1-3H2,(H,5,6);1-2H,3H2,(H,5,6);5H,1-4H2;5H,1-4H2;1-2,5H,3-4H2;1-5H;1-3H2;1-4H2;1-3H2;1-4H2;1-4H;1-4H2;1-4H;1-3H;4-5H,1-3H2;1-3H,(H,4,5);3*1-3H;1-3H2;1-2H,(H,3,4,5);1-2H
InChIKeyZXKHLQRPXYPENS-UHFFFAOYSA-N
XLogP54.91
TPSA1194.57 Ų
H-Bond Donors31
H-Bond Acceptors95
Rotatable Bonds
Heavy Atoms426
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006097.36
LogP ≤ 554.91
H-Bond Donors ≤ 531
H-Bond Acceptors ≤ 1095

Analyze azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole with MolForge

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What is the IUPAC name of azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole?
The IUPAC name of azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole (CID 162246536) is azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole.
What is the SMILES notation for azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole?
The canonical SMILES for azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole is C1=CCCNCC1.C1=CCNC1.C1=CCNCC1.C1=CCNCCC1.C1=CCOC=C1.C1CCCNCC1.C1CCCOCC1.C1CCCSCC1.C1CCNC1.C1CCNCC1.C1CCOC1.C1CCSC1.C1CCSCC1.C1CNCCN1.C1CNSCN1.C1COCCN1.C1COSC1.C1CSCCN1.C1CSCCO1.O=C1C=CCCN1.O=C1C=CCN1.O=C1CCCCN1.O=C1CCCCS1.O=C1CCCN1.O=C1CCCO1.O=C1CCCS1.O=C1COCCN1.O=S1(=O)CCNCC1.O=S1CCNCC1.c1c[nH]cn1.c1cc[nH]c1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2c(c1)CCCN2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCNC2.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2cnncc2c1.c1ccc2n[nH]nc2c1.c1ccc2nccnc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cnc2c(c1)CCCN2.c1cnc2ncccc2c1.c1cnccn1.c1cncnc1.c1cnoc1.c1cocn1.c1cscn1.c1nc[nH]n1.c1ncc2c(n1)NCCC2.c1ncncn1.c1ncon1.
What is the InChIKey of azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole?
The InChIKey is ZXKHLQRPXYPENS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H11N.C8H10N2.3C8H6N2.C8H9N.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.C7H9N3.C7H6N2.C7H5NO.C7H5NS.C7H6O2.C6H5N3.C6H13N.2C6H11N.C6H12O.C6H12S.C5H9NO.C5H7NO.C5H11N.C5H9N.C5H5N.C5H8OS.C5H6O.C5H10S.C4H10N2.3C4H4N2.C4H9NO2S.C4H7NO2.C4H9NOS.C4H9NO.C4H7NO.C4H5NO.C4H9NS.C4H9N.C4H7N.C4H5N.C4H6O2.C4H8OS.C4H6OS.C4H8O.C4H4O.C4H8S.C4H4S.C3H3N3.C3H8N2S.C3H4N2.2C3H3NO.C3H3NS.C3H6OS.C2H3N3.C2H2N2O/c1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-6-10-9-5-7(8)3-1;1-2-4-8-7(3-1)9-5-6-10-8;2*1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-7(3-1)9-5-6-10-8;3*1-2-4-8-7(3-1)5-6-9-8;1-2-6-4-8-5-10-7(6)9-3-1;4*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;5*1-2-4-6-7-5-3-1;2*7-5-3-1-2-4-6-5;3*1-2-4-6-5-3-1;6-5-3-1-2-4-7-5;2*1-2-4-6-5-3-1;2*1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;6-8(7)3-1-5-2-4-8;6-4-3-7-2-1-5-4;6-7-3-1-5-2-4-7;1-3-6-4-2-5-1;2*6-4-2-1-3-5-4;1-3-6-4-2-5-1;3*1-2-4-5-3-1;5-4-2-1-3-6-4;1-3-6-4-2-5-1;5-4-2-1-3-6-4;4*1-2-4-5-3-1;1-4-2-6-3-5-1;1-2-5-6-3-4-1;2*1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;2*1-3-2-5-4-1/h1-2,4,6,10H,3,5,7H2;1-4,10H,5-7H2;1,3,5H,2,4,6H2,(H,9,10);3*1-6H;1-4,9H,5-6H2;1-6,9H;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;4-5H,1-3H2,(H,8,9,10);1-5H,(H,8,9);2*1-5H;1-4H,5H2;1-4H,(H,7,8,9);7H,1-6H2;1,3,7H,2,4-6H2;1-2,7H,3-6H2;2*1-6H2;1-4H2,(H,6,7);1,3H,2,4H2,(H,6,7);6H,1-5H2;1-2,6H,3-5H2;1-5H;1-4H2;1-4H,5H2;1-5H2;5-6H,1-4H2;3*1-4H;5H,1-4H2;1-3H2,(H,5,6);5H,1-4H2;5H,1-4H2;1-3H2,(H,5,6);1-2H,3H2,(H,5,6);5H,1-4H2;5H,1-4H2;1-2,5H,3-4H2;1-5H;1-3H2;1-4H2;1-3H2;1-4H2;1-4H;1-4H2;1-4H;1-3H;4-5H,1-3H2;1-3H,(H,4,5);3*1-3H;1-3H2;1-2H,(H,3,4,5);1-2H.
What are the key properties of azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole?
azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole has a molecular weight of 6097.36 g/mol, XLogP of 54.91, 0 rotatable bonds, 31 hydrogen bond donors, and 95 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indole;2,3-dihydro-1H-pyridin-6-one;2,5-dihydro-1H-pyrrole;1,2-dihydropyrrol-5-one;furan;1H-imidazole;1H-indole;morpholine;morpholin-3-one;1,8-naphthyridine;1,2,4-oxadiazole;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxepane;oxolane;oxolan-2-one;phthalazine;piperazine;piperidine;piperidin-2-one;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;pyrrolidin-2-one;quinoxaline;2,3,4,7-tetrahydro-1H-azepine;2,3,6,7-tetrahydro-1H-azepine;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;thian-2-one;1,4-thiazinane 1,1-dioxide;1,4-thiazinane 1-oxide;1,3-thiazole;thiepane;thiolane;thiolan-2-one;thiomorpholine;thiophene;1,3,5-triazine;1H-1,2,4-triazole is sourced from PubChem (CID 162246536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).