(2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide

C28H28ClFN2O3 — CID 93124591

IUPAC(2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
SMILESCC[C@H]1Oc2ccc(NC(=O)[C@H](CC)c3ccccc3)cc2CN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C28H28ClFN2O3/c1-3-23(18-8-6-5-7-9-18)27(33)31-22-12-13-26-20(14-22)17-32(28(34)25(4-2)35-26)16-19-10-11-21(30)15-24(19)29/h5-15,23,25H,3-4,16-17H2,1-2H3,(H,31,33)/t23-,25-/m1/s1
InChIKeyRFRCONWLUPFZQL-ILBGXUMGSA-N
MW494.99 g/mol
LogP6.31
Rot. Bonds7

About (2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide

(2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (PubChem CID 93124591) has the molecular formula C28H28ClFN2O3 and a molecular weight of 494.99 g/mol. Its IUPAC name is (2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
PubChem CID93124591
Molecular FormulaC28H28ClFN2O3
Molecular Weight494.99 g/mol
Exact Mass494.18
IUPAC Name(2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
SMILESCC[C@H]1Oc2ccc(NC(=O)[C@H](CC)c3ccccc3)cc2CN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C28H28ClFN2O3/c1-3-23(18-8-6-5-7-9-18)27(33)31-22-12-13-26-20(14-22)17-32(28(34)25(4-2)35-26)16-19-10-11-21(30)15-24(19)29/h5-15,23,25H,3-4,16-17H2,1-2H3,(H,31,33)/t23-,25-/m1/s1
InChIKeyRFRCONWLUPFZQL-ILBGXUMGSA-N
XLogP6.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93121566
N-[4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 42804255
N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
CID 93124571
N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
CID 93124580
N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93124587
N-(4-benzyl-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl)-2-(4-fluorophenyl)acetamide
CID 42801494
(2R)-N-[(2S)-4-benzyl-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93120399
N-[(2R)-4-[(2-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenoxyacetamide
CID 93121632
2-chloro-N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121128
N-[4-[(2,3-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 42804233
2-chloro-N-[(2R)-4-[(3,5-difluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93124313
(2R)-N-[(2S)-4-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93124562

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
The IUPAC name of (2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide (CID 93124591) is (2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide.
What is the SMILES notation for (2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
The canonical SMILES for (2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is CC[C@H]1Oc2ccc(NC(=O)[C@H](CC)c3ccccc3)cc2CN(Cc2ccc(F)cc2Cl)C1=O.
What is the InChIKey of (2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
The InChIKey is RFRCONWLUPFZQL-ILBGXUMGSA-N. The full InChI is InChI=1S/C28H28ClFN2O3/c1-3-23(18-8-6-5-7-9-18)27(33)31-22-12-13-26-20(14-22)17-32(28(34)25(4-2)35-26)16-19-10-11-21(30)15-24(19)29/h5-15,23,25H,3-4,16-17H2,1-2H3,(H,31,33)/t23-,25-/m1/s1.
What are the key properties of (2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide?
(2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide has a molecular weight of 494.99 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide is sourced from PubChem (CID 93124591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).