(12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid

C23H24N2O7 — CID 138611742

IUPAC(12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid
SMILESCOc1cc2c(cc1O)N(C(=O)O)C(OC1CCCCO1)[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C23H24N2O7/c1-30-19-11-14-16(12-18(19)26)25(23(28)29)22(32-20-8-4-5-9-31-20)17-10-13-6-2-3-7-15(13)24(17)21(14)27/h2-3,6-7,11-12,17,20,22,26H,4-5,8-10H2,1H3,(H,28,29)/t17-,20?,22?/m0/s1
InChIKeyXMLJSXZOGCETJM-RYHLMMNBSA-N
MW440.45 g/mol
LogP3.34
Rot. Bonds3

About (12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid

(12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid (PubChem CID 138611742) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is (12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid.

Molecular Properties

Compound Name(12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid
PubChem CID138611742
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name(12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid
SMILESCOc1cc2c(cc1O)N(C(=O)O)C(OC1CCCCO1)[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C23H24N2O7/c1-30-19-11-14-16(12-18(19)26)25(23(28)29)22(32-20-8-4-5-9-31-20)17-10-13-6-2-3-7-15(13)24(17)21(14)27/h2-3,6-7,11-12,17,20,22,26H,4-5,8-10H2,1H3,(H,28,29)/t17-,20?,22?/m0/s1
InChIKeyXMLJSXZOGCETJM-RYHLMMNBSA-N
XLogP3.34
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid with MolForge

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Related Compounds

prop-2-enyl (12aS)-9-hydroxy-8-methyl-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
CID 163467556
prop-2-enyl (6aS)-3-hydroxy-2-methoxy-8-methyl-6-(oxan-2-yloxy)-11-oxo-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 138633162
(6aS)-3-(6-ethoxy-6-oxohexoxy)-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 135351207
(6aS)-3-[4-[(1S)-1-(chloromethyl)-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indol-3-yl]-4-oxobutoxy]-2-methoxy-6-(oxan-2-yloxy)-14-oxo-6,6a,7,12-tetrahydroisoquinolino[3,2-c][1,4]benzodiazepine-5-carboxylic acid
CID 138611719
(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440163
9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440114
4-[[(6aS)-2-methoxy-6-(oxan-2-yloxy)-11-oxo-5-pent-4-enoyl-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]butanoic acid
CID 118055478
tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-methylphenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 90435945
(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione
CID 158535895
(6aS)-1-[(1R)-3-[(1S)-5-hydroxy-1-methyl-1,2-dihydrobenzo[e]indol-3-yl]-3-oxo-1-phenylpropoxy]-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 174159933
methyl 6-bromohexanoate;prop-2-enyl (6aS)-3-hydroxy-2-methoxy-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate;prop-2-enyl (6aS)-2-methoxy-3-(6-methoxy-6-oxohexoxy)-6-(oxan-2-yloxy)-12-oxo-6,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 159401027
tert-butyl (6S,6aS)-3-[[3-[[(6S,6aS)-2-methoxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxymethyl]-5-iodophenyl]methoxy]-2-methoxy-6-(oxan-2-yloxy)-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
CID 131747811

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid?
The IUPAC name of (12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid (CID 138611742) is (12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid.
What is the SMILES notation for (12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid?
The canonical SMILES for (12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid is COc1cc2c(cc1O)N(C(=O)O)C(OC1CCCCO1)[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of (12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid?
The InChIKey is XMLJSXZOGCETJM-RYHLMMNBSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-30-19-11-14-16(12-18(19)26)25(23(28)29)22(32-20-8-4-5-9-31-20)17-10-13-6-2-3-7-15(13)24(17)21(14)27/h2-3,6-7,11-12,17,20,22,26H,4-5,8-10H2,1H3,(H,28,29)/t17-,20?,22?/m0/s1.
What are the key properties of (12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid?
(12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid has a molecular weight of 440.45 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-hydroxy-8-methoxy-12-(oxan-2-yloxy)-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylic acid is sourced from PubChem (CID 138611742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).