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

C23H27FN2O3 — CID 93121309

IUPACN-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
SMILESC[C@@H]1Oc2ccc(NC(=O)CC(C)(C)C)cc2CN(Cc2ccccc2F)C1=O
InChIInChI=1S/C23H27FN2O3/c1-15-22(28)26(13-16-7-5-6-8-19(16)24)14-17-11-18(9-10-20(17)29-15)25-21(27)12-23(2,3)4/h5-11,15H,12-14H2,1-4H3,(H,25,27)/t15-/m0/s1
InChIKeyMNHDMTAFHOUJNG-HNNXBMFYSA-N
MW398.48 g/mol
LogP4.51
Rot. Bonds4

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

N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide (PubChem CID 93121309) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
PubChem CID93121309
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC NameN-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
SMILESC[C@@H]1Oc2ccc(NC(=O)CC(C)(C)C)cc2CN(Cc2ccccc2F)C1=O
InChIInChI=1S/C23H27FN2O3/c1-15-22(28)26(13-16-7-5-6-8-19(16)24)14-17-11-18(9-10-20(17)29-15)25-21(27)12-23(2,3)4/h5-11,15H,12-14H2,1-4H3,(H,25,27)/t15-/m0/s1
InChIKeyMNHDMTAFHOUJNG-HNNXBMFYSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]cyclopropanecarboxamide
CID 93121306
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
CID 93124502
3,4-dichloro-N-[(2R)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121318
N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-methoxybenzamide
CID 93121305
2-fluoro-N-[4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801646
2-methoxy-N-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121503
N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
CID 93124580
2-(3-methoxyphenyl)-N-[(2R)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]acetamide
CID 93121524
N-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93124508
1-ethyl-3-[(2S)-4-[(2-methoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]urea
CID 93121870
N-[4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylacetamide
CID 42804243
N-[(2R)-4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-methoxyphenyl)acetamide
CID 93124519

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide?
The IUPAC name of N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide (CID 93121309) is N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide is C[C@@H]1Oc2ccc(NC(=O)CC(C)(C)C)cc2CN(Cc2ccccc2F)C1=O.
What is the InChIKey of N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide?
The InChIKey is MNHDMTAFHOUJNG-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-15-22(28)26(13-16-7-5-6-8-19(16)24)14-17-11-18(9-10-20(17)29-15)25-21(27)12-23(2,3)4/h5-11,15H,12-14H2,1-4H3,(H,25,27)/t15-/m0/s1.
What are the key properties of N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide?
N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide has a molecular weight of 398.48 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-[(2-fluorophenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 93121309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).