N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide

C20H28N2O3 — CID 93120629

IUPACN-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide
SMILESCC[C@H](C)N1Cc2cc(NC(=O)C3CCCC3)ccc2O[C@H](C)C1=O
InChIInChI=1S/C20H28N2O3/c1-4-13(2)22-12-16-11-17(21-19(23)15-7-5-6-8-15)9-10-18(16)25-14(3)20(22)24/h9-11,13-15H,4-8,12H2,1-3H3,(H,21,23)/t13-,14+/m0/s1
InChIKeyKQAZKOXLODGLRQ-UONOGXRCSA-N
MW344.46 g/mol
LogP3.72
Rot. Bonds4

About N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide

N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide (PubChem CID 93120629) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide
PubChem CID93120629
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC NameN-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide
SMILESCC[C@H](C)N1Cc2cc(NC(=O)C3CCCC3)ccc2O[C@H](C)C1=O
InChIInChI=1S/C20H28N2O3/c1-4-13(2)22-12-16-11-17(21-19(23)15-7-5-6-8-15)9-10-18(16)25-14(3)20(22)24/h9-11,13-15H,4-8,12H2,1-3H3,(H,21,23)/t13-,14+/m0/s1
InChIKeyKQAZKOXLODGLRQ-UONOGXRCSA-N
XLogP3.72
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120634
N-[(2S)-4-[(2R)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 93120654
N-[(2R)-2-methyl-3-oxo-4-propan-2-yl-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120494
N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 93121306
N-[(2R)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 93120568
N-[(2R)-4-[(2R)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-chlorobenzamide
CID 93120566
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 93124500
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
N-[(2S)-4-[(2S)-butan-2-yl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93123986
N-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)cyclopentanecarboxamide
CID 110461340
N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44502871
1-butan-2-yl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 113182243

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide?
The IUPAC name of N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide (CID 93120629) is N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide is CC[C@H](C)N1Cc2cc(NC(=O)C3CCCC3)ccc2O[C@H](C)C1=O.
What is the InChIKey of N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide?
The InChIKey is KQAZKOXLODGLRQ-UONOGXRCSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-4-13(2)22-12-16-11-17(21-19(23)15-7-5-6-8-15)9-10-18(16)25-14(3)20(22)24/h9-11,13-15H,4-8,12H2,1-3H3,(H,21,23)/t13-,14+/m0/s1.
What are the key properties of N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide?
N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide has a molecular weight of 344.46 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[(2S)-butan-2-yl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopentanecarboxamide is sourced from PubChem (CID 93120629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).