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

C32H35ClFN3O4 — CID 67177757

IUPAC2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(=O)NCc1ccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C32H35ClFN3O4/c1-20(38)35-17-21-9-11-22(12-10-21)30-25-15-24(33)13-14-27(25)37(19-32(2,3)4)31(40)28(41-30)16-29(39)36-18-23-7-5-6-8-26(23)34/h5-15,28,30H,16-19H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyROFUFAOJLZIOBE-UHFFFAOYSA-N
MW580.10 g/mol
LogP5.69
Rot. Bonds8

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

2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 67177757) has the molecular formula C32H35ClFN3O4 and a molecular weight of 580.10 g/mol. Its IUPAC name is 2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID67177757
Molecular FormulaC32H35ClFN3O4
Molecular Weight580.10 g/mol
Exact Mass579.23
IUPAC Name2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide
SMILESCC(=O)NCc1ccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)cc1
InChIInChI=1S/C32H35ClFN3O4/c1-20(38)35-17-21-9-11-22(12-10-21)30-25-15-24(33)13-14-27(25)37(19-32(2,3)4)31(40)28(41-30)16-29(39)36-18-23-7-5-6-8-26(23)34/h5-15,28,30H,16-19H2,1-4H3,(H,35,38)(H,36,39)
InChIKeyROFUFAOJLZIOBE-UHFFFAOYSA-N
XLogP5.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.10
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide (CID 67177757) is 2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is CC(=O)NCc1ccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)cc1.
What is the InChIKey of 2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is ROFUFAOJLZIOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClFN3O4/c1-20(38)35-17-21-9-11-22(12-10-21)30-25-15-24(33)13-14-27(25)37(19-32(2,3)4)31(40)28(41-30)16-29(39)36-18-23-7-5-6-8-26(23)34/h5-15,28,30H,16-19H2,1-4H3,(H,35,38)(H,36,39).
What are the key properties of 2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide?
2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 580.10 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(acetamidomethyl)phenyl]-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 67177757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).