(2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C19H18N2O2 — CID 121278053

IUPAC(2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)[nH]c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-11-10-17(22)20-16-9-5-7-14(19(16)23-11)18-12(2)13-6-3-4-8-15(13)21-18/h3-9,11,21H,10H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyKGMUMINOQRYCMP-LLVKDONJSA-N
MW306.36 g/mol
LogP4.25
Rot. Bonds1

About (2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

(2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121278053) has the molecular formula C19H18N2O2 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121278053
Molecular FormulaC19H18N2O2
Molecular Weight306.36 g/mol
Exact Mass306.14
IUPAC Name(2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)[nH]c2ccccc12
InChIInChI=1S/C19H18N2O2/c1-11-10-17(22)20-16-9-5-7-14(19(16)23-11)18-12(2)13-6-3-4-8-15(13)21-18/h3-9,11,21H,10H2,1-2H3,(H,20,22)/t11-/m1/s1
InChIKeyKGMUMINOQRYCMP-LLVKDONJSA-N
XLogP4.25
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one with MolForge

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Related Compounds

N-(2-ethoxyphenyl)-2,3-dimethyl-1H-indole-5-carboxamide
CID 2563179
4-Methoxypaullone
CID 396080
(2S)-N-[(2S,3S)-5-[[2-cyano-1-(2-cyanophenyl)indol-4-yl]methyl]-2-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 90060662
US10206931, Example 200
CID 121271808
(2R)-9-(1,3-dimethylindol-2-
CID 121277958
US10206931, Example 155
CID 121277985
(2R)-9-(6-chloro-1-methyl-
CID 121277986
(2R)-9-(5-methoxy-1-methyl-
CID 121277988
(2R)-2-methyl-9-(3-quinolyl)-
CID 121277994
(2R)-9-(1,3-dimethylindazol-5-
CID 121278058
US10206931, Example 143
CID 121278084
US10206931, Example 144
CID 121278086

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121278053) is (2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1c(-c2cccc3c2O[C@H](C)CC(=O)N3)[nH]c2ccccc12.
What is the InChIKey of (2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is KGMUMINOQRYCMP-LLVKDONJSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-11-10-17(22)20-16-9-5-7-14(19(16)23-11)18-12(2)13-6-3-4-8-15(13)21-18/h3-9,11,21H,10H2,1-2H3,(H,20,22)/t11-/m1/s1.
What are the key properties of (2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 306.36 g/mol, XLogP of 4.25, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-9-(3-methyl-1H-indol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121278053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).