2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

C32H35ClFN3O5 — CID 67177805

IUPAC2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1
InChIInChI=1S/C32H35ClFN3O5/c1-20(39)35-16-21-7-6-9-22(13-21)30-25-14-24(33)11-12-27(25)37(18-32(2,3)19-38)31(41)28(42-30)15-29(40)36-17-23-8-4-5-10-26(23)34/h4-14,28,30,38H,15-19H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyREVMKANTYCSZDT-UHFFFAOYSA-N
MW596.10 g/mol
LogP4.66
Rot. Bonds10

About 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide

2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 67177805) has the molecular formula C32H35ClFN3O5 and a molecular weight of 596.10 g/mol. Its IUPAC name is 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID67177805
Molecular FormulaC32H35ClFN3O5
Molecular Weight596.10 g/mol
Exact Mass595.22
IUPAC Name2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1
InChIInChI=1S/C32H35ClFN3O5/c1-20(39)35-16-21-7-6-9-22(13-21)30-25-14-24(33)11-12-27(25)37(18-32(2,3)19-38)31(41)28(42-30)15-29(40)36-17-23-8-4-5-10-26(23)34/h4-14,28,30,38H,15-19H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyREVMKANTYCSZDT-UHFFFAOYSA-N
XLogP4.66
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.10
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 67177805) is 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is CC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1.
What is the InChIKey of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is REVMKANTYCSZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN3O5/c1-20(39)35-16-21-7-6-9-22(13-21)30-25-14-24(33)11-12-27(25)37(18-32(2,3)19-38)31(41)28(42-30)15-29(40)36-17-23-8-4-5-10-26(23)34/h4-14,28,30,38H,15-19H2,1-3H3,(H,35,39)(H,36,40).
What are the key properties of 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 596.10 g/mol, XLogP of 4.66, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(acetamidomethyl)phenyl]-7-chloro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 67177805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).