(12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one

C18H18N2O2 — CID 162289678

IUPAC(12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1C)C(=O)N1c3ccccc3C[C@H]1CN2
InChIInChI=1S/C18H18N2O2/c1-11-7-14-15(9-17(11)22-2)19-10-13-8-12-5-3-4-6-16(12)20(13)18(14)21/h3-7,9,13,19H,8,10H2,1-2H3/t13-/m0/s1
InChIKeyTXFBVMKMNYJAGJ-ZDUSSCGKSA-N
MW294.35 g/mol
LogP3.00
Rot. Bonds1

About (12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 162289678) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID162289678
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCOc1cc2c(cc1C)C(=O)N1c3ccccc3C[C@H]1CN2
InChIInChI=1S/C18H18N2O2/c1-11-7-14-15(9-17(11)22-2)19-10-13-8-12-5-3-4-6-16(12)20(13)18(14)21/h3-7,9,13,19H,8,10H2,1-2H3/t13-/m0/s1
InChIKeyTXFBVMKMNYJAGJ-ZDUSSCGKSA-N
XLogP3.00
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

(12aR)-8-methoxy-9-methyl-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-6-one
CID 158897089
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
9-[3-[(9-ethenyl-2-methoxy-8-methyl-11-oxo-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl)oxy]propoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 91564838
CID 162186385
CID 162186385
methyl 5-[3,5-bis[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenoxy]pentanoate
CID 59440256
(12aS)-9-[[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfanyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-12-id-6-one;yttrium
CID 146899609
N-[3-[[2-methoxy-4-methyl-5-(methylamino)phenoxy]methyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl)oxymethyl]phenyl]-2-(methylamino)propanamide
CID 139542542
(12aS)-9-[[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-12-methyl-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126613411
(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 137409893
(2,5-dioxopyrrolidin-1-yl) 4-[3-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methyl-6-oxo-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-N-methylanilino]butanoate
CID 88917779
(12aS)-9-[(E)-2-[[(12aS)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-methyl-4-oxohept-2-enoxy]-8-methoxy-12a,13-dihydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 126589858
4-[3-[[(12aS)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[(8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl)oxymethyl]-N-[2-(2-propoxyethoxy)ethyl]anilino]butanoic acid
CID 161110588

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one (CID 162289678) is (12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one is COc1cc2c(cc1C)C(=O)N1c3ccccc3C[C@H]1CN2.
What is the InChIKey of (12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is TXFBVMKMNYJAGJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-11-7-14-15(9-17(11)22-2)19-10-13-8-12-5-3-4-6-16(12)20(13)18(14)21/h3-7,9,13,19H,8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of (12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 294.35 g/mol, XLogP of 3.00, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-methoxy-8-methyl-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 162289678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).