(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione

C18H15NO4 — CID 158535895

IUPAC(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione
SMILESCOc1cc2c(cc1O)CC(=O)[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C18H15NO4/c1-23-17-9-12-11(8-16(17)21)7-15(20)14-6-10-4-2-3-5-13(10)19(14)18(12)22/h2-5,8-9,14,21H,6-7H2,1H3/t14-/m0/s1
InChIKeyVTGNKVNKQGLPQN-AWEZNQCLSA-N
MW309.32 g/mol
LogP2.10
Rot. Bonds1

About (12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione

(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione (PubChem CID 158535895) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione.

Molecular Properties

Compound Name(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione
PubChem CID158535895
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione
SMILESCOc1cc2c(cc1O)CC(=O)[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C18H15NO4/c1-23-17-9-12-11(8-16(17)21)7-15(20)14-6-10-4-2-3-5-13(10)19(14)18(12)22/h2-5,8-9,14,21H,6-7H2,1H3/t14-/m0/s1
InChIKeyVTGNKVNKQGLPQN-AWEZNQCLSA-N
XLogP2.10
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione with MolForge

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Related Compounds

(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
6-hydroxy-5-methoxy-1,9-diazatetracyclo[10.7.0.03,8.014,19]nonadeca-3,5,7,14,16,18-hexaen-2-one
CID 163445536
(12aR)-8-methoxy-9-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one
CID 158897089
(12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol
CID 139542548
(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
(12aS)-9-butoxy-8-methoxy-12a,13-dihydro-11H-indolo[2,1-c][1,4]benzodiazepine-6,12-dione
CID 122414748
3-methoxy-2-phenylmethoxy-7,12,12a,14-tetrahydroisoquinolino[2,3-b][2]benzazepine-5,13-dione
CID 152917183
(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
2-(2,6-dioxopiperidin-3-yl)-5-hydroxy-6-methoxyisoindole-1,3-dione
CID 163267813
3-methoxy-9,10-dihydrophenanthren-2-ol
CID 14386782
2-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-5-methoxyisoindole-1,3-dione
CID 143767889

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione?
The IUPAC name of (12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione (CID 158535895) is (12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione.
What is the SMILES notation for (12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione?
The canonical SMILES for (12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione is COc1cc2c(cc1O)CC(=O)[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of (12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione?
The InChIKey is VTGNKVNKQGLPQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H15NO4/c1-23-17-9-12-11(8-16(17)21)7-15(20)14-6-10-4-2-3-5-13(10)19(14)18(12)22/h2-5,8-9,14,21H,6-7H2,1H3/t14-/m0/s1.
What are the key properties of (12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione?
(12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione has a molecular weight of 309.32 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-hydroxy-8-methoxy-12a,13-dihydro-11H-indolo[1,2-b][2]benzazepine-6,12-dione is sourced from PubChem (CID 158535895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).