(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C17H14N2O3 — CID 59440163

IUPAC(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1O)N=C[C@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C17H14N2O3/c1-22-16-7-12-13(8-15(16)20)18-9-11-6-10-4-2-3-5-14(10)19(11)17(12)21/h2-5,7-9,11,20H,6H2,1H3/t11-/m1/s1
InChIKeyROVBYDCETXMZLN-LLVKDONJSA-N
MW294.31 g/mol
LogP2.69
Rot. Bonds1

About (12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 59440163) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID59440163
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1O)N=C[C@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C17H14N2O3/c1-22-16-7-12-13(8-15(16)20)18-9-11-6-10-4-2-3-5-14(10)19(11)17(12)21/h2-5,7-9,11,20H,6H2,1H3/t11-/m1/s1
InChIKeyROVBYDCETXMZLN-LLVKDONJSA-N
XLogP2.69
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440114
(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
(12aS)-8-methoxy-6-methylidene-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-ol
CID 139542548
8-methoxy-9-nitroso-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 139542623
(12aS)-9-[3-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]propoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 46869221
(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163946573
8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90768707
(12aS)-9-[[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl-ethylphosphoryl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 122413128
methyl (E)-4-[[(12aS)-8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxy]-3-methylbut-2-enoate
CID 90260047
8-methoxy-9-(2-methylidenepent-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 123805016
9-[[3-[(dimethylamino)methyl]-5-[(8-methoxy-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 153369981
(12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 154947770

Frequently Asked Questions

What is the IUPAC name of (12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 59440163) is (12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1O)N=C[C@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of (12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is ROVBYDCETXMZLN-LLVKDONJSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-22-16-7-12-13(8-15(16)20)18-9-11-6-10-4-2-3-5-14(10)19(11)17(12)21/h2-5,7-9,11,20H,6H2,1H3/t11-/m1/s1.
What are the key properties of (12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 294.31 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aR)-9-hydroxy-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 59440163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).