[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid

C30H31ClFN3O5 — CID 67178202

IUPAC[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid
SMILESCC(C)CN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2cccc(CNC(=O)O)c2)c2cc(Cl)ccc21
InChIInChI=1S/C30H31ClFN3O5/c1-18(2)17-35-25-11-10-22(31)13-23(25)28(20-8-5-6-19(12-20)15-34-30(38)39)40-26(29(35)37)14-27(36)33-16-21-7-3-4-9-24(21)32/h3-13,18,26,28,34H,14-17H2,1-2H3,(H,33,36)(H,38,39)
InChIKeyGJHXXGCBSYAGSH-UHFFFAOYSA-N
MW568.05 g/mol
LogP5.43
Rot. Bonds9

About [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid

[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid (PubChem CID 67178202) has the molecular formula C30H31ClFN3O5 and a molecular weight of 568.05 g/mol. Its IUPAC name is [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid
PubChem CID67178202
Molecular FormulaC30H31ClFN3O5
Molecular Weight568.05 g/mol
Exact Mass567.19
IUPAC Name[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid
SMILESCC(C)CN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2cccc(CNC(=O)O)c2)c2cc(Cl)ccc21
InChIInChI=1S/C30H31ClFN3O5/c1-18(2)17-35-25-11-10-22(31)13-23(25)28(20-8-5-6-19(12-20)15-34-30(38)39)40-26(29(35)37)14-27(36)33-16-21-7-3-4-9-24(21)32/h3-13,18,26,28,34H,14-17H2,1-2H3,(H,33,36)(H,38,39)
InChIKeyGJHXXGCBSYAGSH-UHFFFAOYSA-N
XLogP5.43
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.05
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid (CID 67178202) is [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid is CC(C)CN1C(=O)C(CC(=O)NCc2ccccc2F)OC(c2cccc(CNC(=O)O)c2)c2cc(Cl)ccc21.
What is the InChIKey of [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid?
The InChIKey is GJHXXGCBSYAGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN3O5/c1-18(2)17-35-25-11-10-22(31)13-23(25)28(20-8-5-6-19(12-20)15-34-30(38)39)40-26(29(35)37)14-27(36)33-16-21-7-3-4-9-24(21)32/h3-13,18,26,28,34H,14-17H2,1-2H3,(H,33,36)(H,38,39).
What are the key properties of [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid?
[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid has a molecular weight of 568.05 g/mol, XLogP of 5.43, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-(2-methylpropyl)-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methylcarbamic acid is sourced from PubChem (CID 67178202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).