N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide

C23H26N2O5 — CID 93124500

IUPACN-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
SMILESCOc1cccc(CN2Cc3cc(NC(=O)C4CC4)ccc3O[C@@H](C)C2=O)c1OC
InChIInChI=1S/C23H26N2O5/c1-14-23(27)25(12-16-5-4-6-20(28-2)21(16)29-3)13-17-11-18(9-10-19(17)30-14)24-22(26)15-7-8-15/h4-6,9-11,14-15H,7-8,12-13H2,1-3H3,(H,24,26)/t14-/m0/s1
InChIKeyYOVBGEKBJNYEHD-AWEZNQCLSA-N
MW410.47 g/mol
LogP3.36
Rot. Bonds6

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

N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide (PubChem CID 93124500) has the molecular formula C23H26N2O5 and a molecular weight of 410.47 g/mol. Its IUPAC name is N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
PubChem CID93124500
Molecular FormulaC23H26N2O5
Molecular Weight410.47 g/mol
Exact Mass410.18
IUPAC NameN-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
SMILESCOc1cccc(CN2Cc3cc(NC(=O)C4CC4)ccc3O[C@@H](C)C2=O)c1OC
InChIInChI=1S/C23H26N2O5/c1-14-23(27)25(12-16-5-4-6-20(28-2)21(16)29-3)13-17-11-18(9-10-19(17)30-14)24-22(26)15-7-8-15/h4-6,9-11,14-15H,7-8,12-13H2,1-3H3,(H,24,26)/t14-/m0/s1
InChIKeyYOVBGEKBJNYEHD-AWEZNQCLSA-N
XLogP3.36
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93124508
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
CID 93124502
N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93124519
1-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3-(4-propan-2-ylphenyl)urea
CID 93124656
N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 42804233
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,4-difluorobenzamide
CID 93124524
4-cyano-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124525
N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 93121306
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2,6-dimethoxybenzamide
CID 93124237
2-methoxy-N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121503
1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 93121870
3-chloro-N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzenesulfonamide
CID 93124717

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide?
The IUPAC name of N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide (CID 93124500) is N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide is COc1cccc(CN2Cc3cc(NC(=O)C4CC4)ccc3O[C@@H](C)C2=O)c1OC.
What is the InChIKey of N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide?
The InChIKey is YOVBGEKBJNYEHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H26N2O5/c1-14-23(27)25(12-16-5-4-6-20(28-2)21(16)29-3)13-17-11-18(9-10-19(17)30-14)24-22(26)15-7-8-15/h4-6,9-11,14-15H,7-8,12-13H2,1-3H3,(H,24,26)/t14-/m0/s1.
What are the key properties of N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide?
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide has a molecular weight of 410.47 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide is sourced from PubChem (CID 93124500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).