3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene

C255H301N23O22S7 — CID 161427969

IUPAC3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene
SMILESC1=CC2NCCOC2C=C1.C1=CCC=C1.C1=CN=CC1.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCNCC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCOCC1.C1CCSC1.C1COC1.C1COCCO1.C1COCO1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/3C9H7N.2C9H10O.C9H10.C9H8.C8H6N2.C8H11NO.C8H9NS.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C7H6OS.C6H13N.C6H12.C5H11N.C5H5N.2C5H10O.C5H10.C5H6.2C4H4N2.C4H5N.C4H8O2.C4H8O.C4H4O.C4H8S.C4H4S.C4H8.C3H4N2.C3H3NO.C3H3NS.C3H6O2.C3H6O/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)9-5-6-10-8;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;5*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-7-5-3-1;5*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;4*1-2-4-5-3-1;1-2-4-3-1;1-2-4-5-3-1;3*1-2-5-3-4-1;1-2-4-3-1/h3*1-7H;2*1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-6H;1-4,7-9H,5-6H2;1-4,9H,5-6H2;1-4,6H,5H2;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;1-4,8H,5H2;2*1-5H;2*1-4H,5H2;7H,1-6H2;1-6H2;6H,1-5H2;1-5H;2*1-5H2;1-5H2;1-4H,5H2;2*1-4H;1,3-4H,2H2;1-4H2;1-4H2;1-4H;1-4H2;1-4H;1-4H2;1-3H,(H,4,5);2*1-3H;1-3H2;1-3H2
InChIKeyVXPWAMYOFUUOHY-UHFFFAOYSA-N
MW4264.82 g/mol
LogP61.58
Rot. Bonds

About 3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene

3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene (PubChem CID 161427969) has the molecular formula C255H301N23O22S7 and a molecular weight of 4264.82 g/mol. Its IUPAC name is 3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene.

Molecular Properties

Compound Name3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene
PubChem CID161427969
Molecular FormulaC255H301N23O22S7
Molecular Weight4264.82 g/mol
Exact Mass4261.12
IUPAC Name3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene
SMILESC1=CC2NCCOC2C=C1.C1=CCC=C1.C1=CN=CC1.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCNCC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCOCC1.C1CCSC1.C1COC1.C1COCCO1.C1COCO1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/3C9H7N.2C9H10O.C9H10.C9H8.C8H6N2.C8H11NO.C8H9NS.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C7H6OS.C6H13N.C6H12.C5H11N.C5H5N.2C5H10O.C5H10.C5H6.2C4H4N2.C4H5N.C4H8O2.C4H8O.C4H4O.C4H8S.C4H4S.C4H8.C3H4N2.C3H3NO.C3H3NS.C3H6O2.C3H6O/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)9-5-6-10-8;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;5*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-7-5-3-1;5*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;4*1-2-4-5-3-1;1-2-4-3-1;1-2-4-5-3-1;3*1-2-5-3-4-1;1-2-4-3-1/h3*1-7H;2*1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-6H;1-4,7-9H,5-6H2;1-4,9H,5-6H2;1-4,6H,5H2;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;1-4,8H,5H2;2*1-5H;2*1-4H,5H2;7H,1-6H2;1-6H2;6H,1-5H2;1-5H;2*1-5H2;1-5H2;1-4H,5H2;2*1-4H;1,3-4H,2H2;1-4H2;1-4H2;1-4H;1-4H2;1-4H;1-4H2;1-3H,(H,4,5);2*1-3H;1-3H2;1-3H2
InChIKeyVXPWAMYOFUUOHY-UHFFFAOYSA-N
XLogP61.58
TPSA512.71 Ų
H-Bond Donors6
H-Bond Acceptors51
Rotatable Bonds
Heavy Atoms307
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004264.82
LogP ≤ 561.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1051

Analyze 3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene with MolForge

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Related Compounds

azepane;1H-benzimidazole;1,3-benzodioxole;1-benzofuran;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;bis(cyclopentane);3,4-dihydro-2H-1,4-benzoxazine;bis(2,3-dihydro-1,3-benzoxazole);bis(3,4-dihydro-2H-chromene);bis(2,3-dihydro-1H-indene);1,4-dioxane;furan;1H-imidazole;1H-indene;1H-indole;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydronaphthalene;bis(1,2,3,4-tetrahydroquinoline);1,3-thiazole;thiophene
CID 158931826
benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrano[3,2-b]pyridine;7,8-dihydro-5H-pyrano[4,3-b]pyridine;2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine;furan;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 167638344
benzene;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,2-benzoxazole;1,3-benzoxazole;7H-cyclopenta[b]pyridine;3,4-dihydro-2H-1,4-benzoxazine;6,7-dihydro-5H-cyclopenta[b]pyridine;2,3-dihydro-1H-indene;3,4-dihydro-2H-pyrano[3,2-b]pyridine;7,8-dihydro-5H-pyrano[4,3-b]pyridine;2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine;furan;furo[2,3-b]pyridine;1H-imidazole;1H-indene;3H-indole;1H-isoindole;isoquinoline;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinazoline;quinoline;quinoxaline;1,2,3,4-tetrahydroquinoline;5,6,7,8-tetrahydroquinoline;2H-tetrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 165033773
furan;3H-indole;isoquinoline;oxane;1,3-oxazole;oxolane;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;quinoline;1,3-thiazole;thiophene
CID 158304730
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;furan;1H-imidazole;4H-imidazole;1H-indene;3H-indole;methane;naphthalene;1,5-naphthyridine;1,8-naphthyridine;1,2-oxazole;1,3-oxazole;[1,3]oxazolo[4,5-b]pyridine;pyrazine;bis(pyridine);bis(pyrimidine);1H-pyrrole;2H-pyrrole;quinoline;quinoxaline;1,2-thiazole;1,3-thiazole;[1,3]thiazolo[4,5-b]pyrazine;thieno[3,2-b]thiophene;thiophene
CID 159193094
1H-benzimidazole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;cinnoline;furan;1H-imidazole;bis(1H-indole);1,2-oxazole;1,3-oxazole;phthalazine;pyrazine;1H-pyrazole;bis(pyridine);bis(pyrimidine);1H-pyrrole;quinazoline;quinoline;quinoxaline;2H-tetrazole;1,2-thiazole;1,3-thiazole;thiophene;1,3,5-triazine;2H-triazole
CID 158352591
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;2,5-dihydro-1H-pyrrole;2,3-dihydro-1H-pyrrolo[2,3-b]pyridine;furan;1H-imidazole;1H-indole;morpholine;1,8-naphthyridine;1,4-oxathiane;oxathiolane;1,2-oxazole;1,3-oxazole;oxolane;phthalazine;piperidine;2H-pyran;pyrazine;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;quinoxaline;1,2,3,4-tetrahydroisoquinoline;1,2,3,4-tetrahydro-1,8-naphthyridine;1,2,3,6-tetrahydropyridine;6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepine;5,6,7,8-tetrahydropyrido[2,3-b]pyrazine;5,6,7,8-tetrahydropyrido[2,3-d]pyrimidine;1,2,3,4-tetrahydroquinoline;1,2,5-thiadiazinane;thiane;1,3-thiazole;thiolane;thiomorpholine;thiophene;1,3,5-triazine
CID 158014501
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;5-tert-butyl-1,3-benzodioxole;4H-chromene;2,3-dihydro-1,4-benzodioxine;(2,2-dimethylpropane);1H-indene;isoquinoline;methane;1-methyl-2,7a-dihydroindole;bis(1-methylbenzimidazole);1-methylindole;9-methylpurine;naphthalene;pteridine;4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;quinoline;quinoxaline;[1,2,4]triazolo[1,5-a]pyrimidine
CID 167542956
1,3-benzothiazole;icosakis(2,2-dimethylpropane);furan;1H-imidazole;1H-indole;3H-indole;indolizine;2H-isoindole;isoquinoline;1,2-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3,4-thiadiazole;1,3-thiazole;thiolane;thiophene
CID 159186770
benzene;1H-benzimidazole;1-benzofuran;1,2-benzothiazole;1,3-benzothiazole;1,2-benzoxazole;cyclopenta-1,3-diene;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-chromene;2,3-dihydrofuro[2,3-b]pyridine;2,3-dihydrofuro[3,2-b]pyridine;2,3-dihydrofuro[2,3-c]pyridine;2,3-dihydrofuro[3,2-c]pyridine;3,4-dihydro-1H-isochromene;7,8-dihydro-6H-pyrano[2,3-b]pyrazine;3,4-dihydro-2H-pyrano[2,3-b]pyridine;3,4-dihydro-2H-pyrano[3,2-b]pyridine;6,7-dihydro-5H-pyrano[2,3-c]pyridazine;7,8-dihydro-6H-pyrano[3,2-c]pyridazine;3,4-dihydro-2H-pyrano[2,3-c]pyridine;3,4-dihydro-2H-pyrano[3,2-c]pyridine;5,6-dihydro-4H-pyrano[3,2-d][1,2]oxazole;6,7-dihydro-5H-pyrano[2,3-d][1,2]oxazole;3,4-dihydro-2H-pyrano[2,3-d]pyridazine;6,7-dihydro-5H-pyrano[2,3-d]pyrimidine;7,8-dihydro-6H-pyrano[3,2-d]pyrimidine;furan;1-hydroxypyridin-1-ium;imidazo[1,2-a]pyrazine;imidazo[1,2-a]pyridine;imidazo[1,2-c]pyrimidine;1H-indazole;1H-indole;indolizine;isoquinoline;naphthalene;1,2,4-oxadiazole;1,3,4-oxadiazole;oxane;1,2-oxazole;1,3-oxazole;oxolane;pyrazine;1H-pyrazole;4H-pyrazole;pyridazine;pyridine;pyrimidine;3H-pyrrole;pyrrolo[1,2-b]pyridazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[2,3-c]pyridine;1H-pyrrolo[3,2-c]pyridine;quinoline;1,4,5,6-tetrahydropyrano[3,2-d]pyrazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene;[1,2,4]triazolo[1,5-a]pyridine;[1,2,4]triazolo[4,3-a]pyridine
CID 160684583
8aH-[1,3,4]thiadiazolo[3,2-a]pyridine;benzene;bis(1H-benzimidazole);1-benzofuran;tris(1,3-benzothiazole);1-benzothiophene;bis(1,3-benzoxazole);cyclobutane;cyclohexane;cyclohexanone;cyclopentane;cyclopentanone;cyclopropane;furan;1H-imidazo[4,5-b]pyridine;1H-imidazole;1H-indole;isoquinoline;naphthalene;1,3,4-oxadiazole;bis(1,3-oxazole);1,3-oxazolidin-2-one;[1,3]oxazolo[4,5-b]pyridine;[1,3]oxazolo[5,4-b]pyridine;[1,3]oxazolo[5,4-c]pyridine;oxolane;pyridazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(2H-pyrrole);pyrrolidine;pyrrolidin-2-one;quinazoline;quinoline;quinoxaline;1,2,4-thiadiazole;bis(1,3-thiazole);[1,3]thiazolo[4,5-b]pyridine;[1,3]thiazolo[5,4-b]pyridine;thiophene;1,3,5-triazine;1H-1,2,4-triazole;2H-triazole
CID 159033858
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

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene?
The IUPAC name of 3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene (CID 161427969) is 3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene.
What is the SMILES notation for 3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene?
The canonical SMILES for 3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene is C1=CC2NCCOC2C=C1.C1=CCC=C1.C1=CN=CC1.C1=Cc2ccccc2C1.C1=Nc2ccccc2C1.C1CCC1.C1CCCC1.C1CCCCC1.C1CCCNCC1.C1CCNCC1.C1CCOC1.C1CCOCC1.C1CCOCC1.C1CCSC1.C1COC1.C1COCCO1.C1COCO1.c1ccc2c(c1)CCC2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCO2.c1ccc2c(c1)NCCS2.c1ccc2c(c1)NCO2.c1ccc2c(c1)OCCO2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2cnccc2c1.c1ccc2ncccc2c1.c1ccc2ncccc2c1.c1ccc2ncncc2c1.c1ccc2occc2c1.c1ccc2ocnc2c1.c1ccc2sccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cn[nH]c1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.
What is the InChIKey of 3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene?
The InChIKey is VXPWAMYOFUUOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H7N.2C9H10O.C9H10.C9H8.C8H6N2.C8H11NO.C8H9NS.C8H7N.C8H8O2.C8H8O.C8H6O.C8H6S.C7H7NO.C7H5NO.C7H5NS.C7H6O2.C7H6OS.C6H13N.C6H12.C5H11N.C5H5N.2C5H10O.C5H10.C5H6.2C4H4N2.C4H5N.C4H8O2.C4H8O.C4H4O.C4H8S.C4H4S.C4H8.C3H4N2.C3H3NO.C3H3NS.C3H6O2.C3H6O/c2*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;2*1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-9-6-10-8;2*1-2-4-8-7(3-1)9-5-6-10-8;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;5*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-7-5-3-1;5*1-2-4-6-5-3-1;2*1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;4*1-2-4-5-3-1;1-2-4-3-1;1-2-4-5-3-1;3*1-2-5-3-4-1;1-2-4-3-1/h3*1-7H;2*1-2,4,6H,3,5,7H2;1-2,4-5H,3,6-7H2;1-6H,7H2;1-6H;1-4,7-9H,5-6H2;1-4,9H,5-6H2;1-4,6H,5H2;1-4H,5-6H2;1-4H,5-6H2;2*1-6H;1-4,8H,5H2;2*1-5H;2*1-4H,5H2;7H,1-6H2;1-6H2;6H,1-5H2;1-5H;2*1-5H2;1-5H2;1-4H,5H2;2*1-4H;1,3-4H,2H2;1-4H2;1-4H2;1-4H;1-4H2;1-4H;1-4H2;1-3H,(H,4,5);2*1-3H;1-3H2;1-3H2.
What are the key properties of 3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene?
3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene has a molecular weight of 4264.82 g/mol, XLogP of 61.58, 0 rotatable bonds, 6 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;azepane;1,3-benzodioxole;1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxathiole;1,3-benzoxazole;cyclobutane;cyclohexane;cyclopenta-1,3-diene;cyclopentane;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;3,4-dihydro-2H-1,4-benzothiazine;2,3-dihydro-1,3-benzoxazole;bis(3,4-dihydro-2H-chromene);2,3-dihydro-1H-indene;1,4-dioxane;1,3-dioxolane;furan;1H-indene;3H-indole;isoquinoline;oxane;1,3-oxazole;oxetane;oxolane;piperidine;pyrazine;1H-pyrazole;pyridine;pyrimidine;3H-pyrrole;quinazoline;quinoline;1,3-thiazole;thiolane;thiophene is sourced from PubChem (CID 161427969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).