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

C19H17ClN2O2 — CID 121278151

IUPAC(2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cc4c(Cl)cccc4n3C)c2O1
InChIInChI=1S/C19H17ClN2O2/c1-11-9-18(23)21-15-7-3-5-12(19(15)24-11)17-10-13-14(20)6-4-8-16(13)22(17)2/h3-8,10-11H,9H2,1-2H3,(H,21,23)/t11-/m1/s1
InChIKeyZEPYGDPBZLVDRH-LLVKDONJSA-N
MW340.81 g/mol
LogP4.61
Rot. Bonds1

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

(2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 121278151) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is (2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID121278151
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name(2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESC[C@@H]1CC(=O)Nc2cccc(-c3cc4c(Cl)cccc4n3C)c2O1
InChIInChI=1S/C19H17ClN2O2/c1-11-9-18(23)21-15-7-3-5-12(19(15)24-11)17-10-13-14(20)6-4-8-16(13)22(17)2/h3-8,10-11H,9H2,1-2H3,(H,21,23)/t11-/m1/s1
InChIKeyZEPYGDPBZLVDRH-LLVKDONJSA-N
XLogP4.61
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(S)-N-((S)-5-((2-Chloro-1-(2-cyanophenyl)-1H-indol-3-yl)methyl)-4-oxo-2,3,4,5-tetrahydrobenzo[b][1,4]oxazepin-3-yl)-2-(methylamino)propanamide
CID 73055137
(2S)-N-[(3S)-5-[(1-benzyl-2-chloroindol-3-yl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(methylamino)propanamide
CID 90037779
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-methyl-
CID 121278053
US10206931, Example 143
CID 121278084
US10206931, Example 146
CID 121278087
tert-butyl 3-[(2R)-2-methyl-4-
CID 121278112
N-[4-[2-[5-amino-4-chloro-2-(difluoromethyl)indol-1-yl]ethoxy]phenyl]acetamide
CID 89282308

Frequently Asked Questions

What is the IUPAC name of (2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of (2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 121278151) is (2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is C[C@@H]1CC(=O)Nc2cccc(-c3cc4c(Cl)cccc4n3C)c2O1.
What is the InChIKey of (2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is ZEPYGDPBZLVDRH-LLVKDONJSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-11-9-18(23)21-15-7-3-5-12(19(15)24-11)17-10-13-14(20)6-4-8-16(13)22(17)2/h3-8,10-11H,9H2,1-2H3,(H,21,23)/t11-/m1/s1.
What are the key properties of (2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
(2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 340.81 g/mol, XLogP of 4.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-9-(4-chloro-1-methylindol-2-yl)-2-methyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 121278151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).