(12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

C17H14N2O — CID 154947770

IUPAC(12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C17H14N2O/c1-11-6-7-14-15(8-11)18-10-13-9-12-4-2-3-5-16(12)19(13)17(14)20/h2-8,10,13H,9H2,1H3/t13-/m0/s1
InChIKeyJNRYFQFJUYOPJS-ZDUSSCGKSA-N
MW262.31 g/mol
LogP3.28
Rot. Bonds

About (12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 154947770) has the molecular formula C17H14N2O and a molecular weight of 262.31 g/mol. Its IUPAC name is (12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID154947770
Molecular FormulaC17H14N2O
Molecular Weight262.31 g/mol
Exact Mass262.11
IUPAC Name(12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)N=C[C@@H]1Cc3ccccc3N1C2=O
InChIInChI=1S/C17H14N2O/c1-11-6-7-14-15(8-11)18-10-13-9-12-4-2-3-5-16(12)19(13)17(14)20/h2-8,10,13H,9H2,1H3/t13-/m0/s1
InChIKeyJNRYFQFJUYOPJS-ZDUSSCGKSA-N
XLogP3.28
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(12aS)-9-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethoxy]-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 121475755
(12aS)-8,9-dimethoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90260204
(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
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-[(5-ethyl-2,3,4-trimethylphenyl)methoxy]-8-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126611216
(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
(12aS)-9-[[3-[[(12aS)-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(methylamino)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 122503101
8-methoxy-9-(2-methylidenebut-3-enoxy)-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 90768707
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
(12aS)-9-[[3-hydroxy-5-(methoxymethyl)phenyl]methoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 163946573

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 154947770) is (12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is Cc1ccc2c(c1)N=C[C@@H]1Cc3ccccc3N1C2=O.
What is the InChIKey of (12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is JNRYFQFJUYOPJS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14N2O/c1-11-6-7-14-15(8-11)18-10-13-9-12-4-2-3-5-16(12)19(13)17(14)20/h2-8,10,13H,9H2,1H3/t13-/m0/s1.
What are the key properties of (12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 262.31 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 154947770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).