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

C27H26ClFN2O5 — CID 93124587

IUPACN-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
SMILESCC[C@H]1Oc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2CN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C27H26ClFN2O5/c1-4-22-27(33)31(14-17-5-7-19(29)13-21(17)28)15-18-11-20(8-10-23(18)36-22)30-26(32)16-6-9-24(34-2)25(12-16)35-3/h5-13,22H,4,14-15H2,1-3H3,(H,30,32)/t22-/m1/s1
InChIKeyGWVJVROBFHITMW-JOCHJYFZSA-N
MW512.97 g/mol
LogP5.45
Rot. Bonds7

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

N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide (PubChem CID 93124587) has the molecular formula C27H26ClFN2O5 and a molecular weight of 512.97 g/mol. Its IUPAC name is N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
PubChem CID93124587
Molecular FormulaC27H26ClFN2O5
Molecular Weight512.97 g/mol
Exact Mass512.15
IUPAC NameN-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
SMILESCC[C@H]1Oc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2CN(Cc2ccc(F)cc2Cl)C1=O
InChIInChI=1S/C27H26ClFN2O5/c1-4-22-27(33)31(14-17-5-7-19(29)13-21(17)28)15-18-11-20(8-10-23(18)36-22)30-26(32)16-6-9-24(34-2)25(12-16)35-3/h5-13,22H,4,14-15H2,1-3H3,(H,30,32)/t22-/m1/s1
InChIKeyGWVJVROBFHITMW-JOCHJYFZSA-N
XLogP5.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.97
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide
CID 93121563
N-[4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 42804255
N-[(2S)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,3-dimethylbutanamide
CID 93124580
(2R)-N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-phenylbutanamide
CID 93124591
4-chloro-N-[(2S)-2-ethyl-4-[(4-methoxyphenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121445
N-[(2R)-4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-(4-fluorophenyl)acetamide
CID 93120504
2-chloro-N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 93121128
N-[(2R)-4-[(4-chlorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxybenzamide
CID 93121556
2-chloro-N-[4-[2-(3,4-dimethoxyphenyl)ethyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]benzamide
CID 42801518
N-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]-3-oxo-5H-1,4-benzoxazepin-7-yl]-2-methoxyacetamide
CID 93121144
N-[(2R)-2-ethyl-3-oxo-4-(2-phenoxyethyl)-5H-1,4-benzoxazepin-7-yl]-4-fluorobenzamide
CID 93124083

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide (CID 93124587) is N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide is CC[C@H]1Oc2ccc(NC(=O)c3ccc(OC)c(OC)c3)cc2CN(Cc2ccc(F)cc2Cl)C1=O.
What is the InChIKey of N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide?
The InChIKey is GWVJVROBFHITMW-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26ClFN2O5/c1-4-22-27(33)31(14-17-5-7-19(29)13-21(17)28)15-18-11-20(8-10-23(18)36-22)30-26(32)16-6-9-24(34-2)25(12-16)35-3/h5-13,22H,4,14-15H2,1-3H3,(H,30,32)/t22-/m1/s1.
What are the key properties of N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide?
N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide has a molecular weight of 512.97 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-ethyl-3-oxo-5H-1,4-benzoxazepin-7-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 93124587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).