methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate

C30H31ClFN3O5 — CID 91031234

About methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate

methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate (PubChem CID 91031234) has the molecular formula C30H31ClFN3O5 and a molecular weight of 568.05 g/mol. Its IUPAC name is methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate
• PubChem CID: 91031234
• Molecular Formula: C30H31ClFN3O5
• Molecular Weight: 568.05 g/mol
• Exact Mass: 567.19
• IUPAC Name: methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate
• SMILES: CCCN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2cccc(CNC(=O)OC)c2)c2cc(Cl)ccc21
• InChI: InChI=1S/C30H31ClFN3O5/c1-3-13-35-25-12-11-22(31)15-23(25)28(20-9-6-7-19(14-20)17-34-30(38)39-2)40-26(29(35)37)16-27(36)33-18-21-8-4-5-10-24(21)32/h4-12,14-15,26,28H,3,13,16-18H2,1-2H3,(H,33,36)(H,34,38)
• InChIKey: WARZDTPPVXNBMO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.05
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate?

The IUPAC name of methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate (CID 91031234) is methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate?

The canonical SMILES for methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate is CCCN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2cccc(CNC(=O)OC)c2)c2cc(Cl)ccc21.

What is the InChIKey of methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate?

The InChIKey is WARZDTPPVXNBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN3O5/c1-3-13-35-25-12-11-22(31)15-23(25)28(20-9-6-7-19(14-20)17-34-30(38)39-2)40-26(29(35)37)16-27(36)33-18-21-8-4-5-10-24(21)32/h4-12,14-15,26,28H,3,13,16-18H2,1-2H3,(H,33,36)(H,34,38).

What are the key properties of methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate?

methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate has a molecular weight of 568.05 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-oxo-1-propyl-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 91031234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).