(12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one

C26H27N3O2 — CID 162286180

IUPAC(12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCc1cc(N)cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CN3C)c1
InChIInChI=1S/C26H27N3O2/c1-16-8-18(11-20(27)9-16)15-31-25-13-24-22(10-17(25)2)26(30)29-21(14-28(24)3)12-19-6-4-5-7-23(19)29/h4-11,13,21H,12,14-15,27H2,1-3H3/t21-/m0/s1
InChIKeySKCCWYFPSSQUSC-NRFANRHFSA-N
MW413.52 g/mol
LogP4.49
Rot. Bonds3

About (12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one

(12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one (PubChem CID 162286180) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is (12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name(12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
PubChem CID162286180
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name(12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
SMILESCc1cc(N)cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CN3C)c1
InChIInChI=1S/C26H27N3O2/c1-16-8-18(11-20(27)9-16)15-31-25-13-24-22(10-17(25)2)26(30)29-21(14-28(24)3)12-19-6-4-5-7-23(19)29/h4-11,13,21H,12,14-15,27H2,1-3H3/t21-/m0/s1
InChIKeySKCCWYFPSSQUSC-NRFANRHFSA-N
XLogP4.49
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one with MolForge

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Related Compounds

(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-(2-methylpropyl)phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 162284046
(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-nitrophenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 146899618
(12aS)-9-[[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-(2-methylpropylsulfinyl)ethyl]phenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 162294076
(12aS)-9-butoxy-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 70863616
(12aS)-9-[[5-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-2,3,4-trimethylphenyl]methoxy]-8-methoxy-11-methyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 59440258
N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]phenyl]-4-methyl-4-(4-oxohexyldisulfanyl)pentanamide
CID 162288567
methyl 4-[[8-[[5-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-2,5-dioxopentyl]amino]-2-methyl-5,8-dioxooctan-2-yl]disulfanyl]-1-(methylamino)-1-oxobutane-2-sulfonate
CID 162288663
methyl 1-[[1-[3-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]-N-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]anilino]-2-methylpropan-2-yl]disulfanyl]-4-oxohexane-3-sulfonate
CID 162271731
2-[[5-[[(2S,5R)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonic acid
CID 162288514
methyl 2-[[5-[[(2S,5S)-6-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aS)-8-methoxy-11-methyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]anilino]-5-methyl-3,6-dioxohexan-2-yl]amino]-2-methyl-5-oxopentan-2-yl]disulfanyl]-5-oxoheptane-4-sulfonate
CID 162288525
(12aS)-9-[[3-[[(12aS)-8-methoxy-12-methyl-6-oxo-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-[2-methyl-2-(4-oxohexyldisulfanyl)propyl]amino]phenyl]methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one
CID 162288611
N-[3-[[(12aS)-8,11-dimethyl-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-9-yl]oxymethyl]-5-[[(12aR)-8-methoxy-6-oxo-11,12,12a,13-tetrahydroindolo[1,2-b][2]benzazepin-9-yl]oxymethyl]phenyl]-4-[[5-(ethylideneamino)-3-methylsulfonyl-4-oxopentyl]disulfanyl]-4-methylpentanamide
CID 162288189

Frequently Asked Questions

What is the IUPAC name of (12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?
The IUPAC name of (12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one (CID 162286180) is (12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one.
What is the SMILES notation for (12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?
The canonical SMILES for (12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one is Cc1cc(N)cc(COc2cc3c(cc2C)C(=O)N2c4ccccc4C[C@H]2CN3C)c1.
What is the InChIKey of (12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?
The InChIKey is SKCCWYFPSSQUSC-NRFANRHFSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-16-8-18(11-20(27)9-16)15-31-25-13-24-22(10-17(25)2)26(30)29-21(14-28(24)3)12-19-6-4-5-7-23(19)29/h4-11,13,21H,12,14-15,27H2,1-3H3/t21-/m0/s1.
What are the key properties of (12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one?
(12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one has a molecular weight of 413.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (12aS)-9-[(3-amino-5-methylphenyl)methoxy]-8,11-dimethyl-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepin-6-one is sourced from PubChem (CID 162286180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).