1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene

C303H340N26O16S16 — CID 157312440

IUPAC1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene
SMILESC1=CC2C=CCNC2C=C1.C1=CC2CC=CNC2C=C1.C1=CC2CC=CNC2C=C1.C1=CC2CCCNC2C=C1.C1=CC2CCCNC2C=C1.C1=CC2CCNCC2C=C1.C1=CC2CNCNC2C=C1.C1=CC2CNCOC2C=C1.C1=CC2CNCSC2C=C1.C1=CC2COCNC2C=C1.C1=CC2CSCNC2C=C1.C1=CC2NCCOC2C=C1.C1=CC2NCCSC2C=C1.C1=COc2ccccc2C1.C1=CSc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ccccc2SC1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNN2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNS2.c1ccc2c(c1)COC2.c1ccc2c(c1)CON2.c1ccc2c(c1)COS2.c1ccc2c(c1)CSC2.c1ccc2c(c1)CSN2.c1ccc2c(c1)CSO2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2
InChIInChI=1S/2C9H13N.3C9H11N.C9H13N.C9H10O.2C9H8O.C9H10S.2C9H8S.C8H12N2.3C8H11NO.3C8H11NS.2C8H9N.2C8H8O.2C8H8S.2C7H8N2.3C7H7NO.3C7H7NS.C7H6O2.3C7H6OS.C7H6S2/c5*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;6*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-10-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-10-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7/h2*1-2,4,6,8-10H,3,5,7H2;2*1-4,6-10H,5H2;1-6,8-10H,7H2;1-4,8-10H,5-7H2;1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-6H,7H2;1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-6H,7H2;1-4,7-10H,5-6H2;6*1-4,7-9H,5-6H2;2*1-4,9H,5-6H2;4*1-4H,5-6H2;2*1-4,8-9H,5H2;6*1-4,8H,5H2;5*1-4H,5H2
InChIKeyBDEUFHDYJCLEPT-UHFFFAOYSA-N
MW5115.29 g/mol
LogP64.20
Rot. Bonds

About 1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene

1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene (PubChem CID 157312440) has the molecular formula C303H340N26O16S16 and a molecular weight of 5115.29 g/mol. Its IUPAC name is 1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene.

Molecular Properties

Compound Name1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene
PubChem CID157312440
Molecular FormulaC303H340N26O16S16
Molecular Weight5115.29 g/mol
Exact Mass5110.21
IUPAC Name1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene
SMILESC1=CC2C=CCNC2C=C1.C1=CC2CC=CNC2C=C1.C1=CC2CC=CNC2C=C1.C1=CC2CCCNC2C=C1.C1=CC2CCCNC2C=C1.C1=CC2CCNCC2C=C1.C1=CC2CNCNC2C=C1.C1=CC2CNCOC2C=C1.C1=CC2CNCSC2C=C1.C1=CC2COCNC2C=C1.C1=CC2CSCNC2C=C1.C1=CC2NCCOC2C=C1.C1=CC2NCCSC2C=C1.C1=COc2ccccc2C1.C1=CSc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ccccc2SC1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNN2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNS2.c1ccc2c(c1)COC2.c1ccc2c(c1)CON2.c1ccc2c(c1)COS2.c1ccc2c(c1)CSC2.c1ccc2c(c1)CSN2.c1ccc2c(c1)CSO2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2
InChIInChI=1S/2C9H13N.3C9H11N.C9H13N.C9H10O.2C9H8O.C9H10S.2C9H8S.C8H12N2.3C8H11NO.3C8H11NS.2C8H9N.2C8H8O.2C8H8S.2C7H8N2.3C7H7NO.3C7H7NS.C7H6O2.3C7H6OS.C7H6S2/c5*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;6*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-10-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-10-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7/h2*1-2,4,6,8-10H,3,5,7H2;2*1-4,6-10H,5H2;1-6,8-10H,7H2;1-4,8-10H,5-7H2;1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-6H,7H2;1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-6H,7H2;1-4,7-10H,5-6H2;6*1-4,7-9H,5-6H2;2*1-4,9H,5-6H2;4*1-4H,5-6H2;2*1-4,8-9H,5H2;6*1-4,8H,5H2;5*1-4H,5H2
InChIKeyBDEUFHDYJCLEPT-UHFFFAOYSA-N
XLogP64.20
TPSA460.46 Ų
H-Bond Donors26
H-Bond Acceptors58
Rotatable Bonds
Heavy Atoms361
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005115.29
LogP ≤ 564.20
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 1058

Analyze 1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene with MolForge

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What is the IUPAC name of 1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene?
The IUPAC name of 1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene (CID 157312440) is 1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene.
What is the SMILES notation for 1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene?
The canonical SMILES for 1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene is C1=CC2C=CCNC2C=C1.C1=CC2CC=CNC2C=C1.C1=CC2CC=CNC2C=C1.C1=CC2CCCNC2C=C1.C1=CC2CCCNC2C=C1.C1=CC2CCNCC2C=C1.C1=CC2CNCNC2C=C1.C1=CC2CNCOC2C=C1.C1=CC2CNCSC2C=C1.C1=CC2COCNC2C=C1.C1=CC2CSCNC2C=C1.C1=CC2NCCOC2C=C1.C1=CC2NCCSC2C=C1.C1=COc2ccccc2C1.C1=CSc2ccccc2C1.C1=Cc2ccccc2OC1.C1=Cc2ccccc2SC1.c1ccc2c(c1)CCCO2.c1ccc2c(c1)CCCS2.c1ccc2c(c1)CCN2.c1ccc2c(c1)CCO2.c1ccc2c(c1)CCS2.c1ccc2c(c1)CNC2.c1ccc2c(c1)CNN2.c1ccc2c(c1)CNO2.c1ccc2c(c1)CNS2.c1ccc2c(c1)COC2.c1ccc2c(c1)CON2.c1ccc2c(c1)COS2.c1ccc2c(c1)CSC2.c1ccc2c(c1)CSN2.c1ccc2c(c1)CSO2.c1ccc2c(c1)NCN2.c1ccc2c(c1)NCO2.c1ccc2c(c1)NCS2.c1ccc2c(c1)OCO2.c1ccc2c(c1)OCS2.c1ccc2c(c1)SCS2.
What is the InChIKey of 1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene?
The InChIKey is BDEUFHDYJCLEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H13N.3C9H11N.C9H13N.C9H10O.2C9H8O.C9H10S.2C9H8S.C8H12N2.3C8H11NO.3C8H11NS.2C8H9N.2C8H8O.2C8H8S.2C7H8N2.3C7H7NO.3C7H7NS.C7H6O2.3C7H6OS.C7H6S2/c5*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-9-7-10-6-5-8(9)3-1;6*1-2-6-9-8(4-1)5-3-7-10-9;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)5-10-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-10-6-9-8;1-2-4-8-7(3-1)5-9-6-10-8;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-8-6-9-5-7(8)3-1;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-9-8-7;1-2-4-7-6(3-1)5-8-9-7;1-2-4-7-6(3-1)8-5-9-7/h2*1-2,4,6,8-10H,3,5,7H2;2*1-4,6-10H,5H2;1-6,8-10H,7H2;1-4,8-10H,5-7H2;1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-6H,7H2;1-2,4,6H,3,5,7H2;1-4,6-7H,5H2;1-6H,7H2;1-4,7-10H,5-6H2;6*1-4,7-9H,5-6H2;2*1-4,9H,5-6H2;4*1-4H,5-6H2;2*1-4,8-9H,5H2;6*1-4,8H,5H2;5*1-4H,5H2.
What are the key properties of 1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene?
1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene has a molecular weight of 5115.29 g/mol, XLogP of 64.20, 0 rotatable bonds, 26 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,8a-hexahydroisoquinoline;1,2,3,4,4a,8a-hexahydroquinazoline;bis(1,2,3,4,4a,8a-hexahydroquinoline);2,4,4a,8a-tetrahydro-1H-3,1-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,3-benzothiazine;3,4,4a,8a-tetrahydro-2H-1,4-benzothiazine;2,4,4a,8a-tetrahydro-1H-3,1-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,3-benzoxazine;3,4,4a,8a-tetrahydro-2H-1,4-benzoxazine;1,2,4a,8a-tetrahydroquinoline;bis(1,4,4a,8a-tetrahydroquinoline);1,3-benzodioxole;1,3-benzodithiole;1,3-benzoxathiole;3H-1,2-benzoxathiole;3H-2,1-benzoxathiole;2H-chromene;4H-chromene;2,3-dihydro-1H-benzimidazole;1,3-dihydro-2-benzofuran;2,3-dihydro-1-benzofuran;1,3-dihydro-2,1-benzothiazole;2,3-dihydro-1,2-benzothiazole;2,3-dihydro-1,3-benzothiazole;1,3-dihydro-2-benzothiophene;2,3-dihydro-1-benzothiophene;1,3-dihydro-2,1-benzoxazole;2,3-dihydro-1,2-benzoxazole;2,3-dihydro-1,3-benzoxazole;3,4-dihydro-2H-chromene;2,3-dihydro-1H-indazole;2,3-dihydro-1H-indole;2,3-dihydro-1H-isoindole;3,4-dihydro-2H-thiochromene;2H-thiochromene;4H-thiochromene is sourced from PubChem (CID 157312440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).