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

C38H39ClFN3O6 — CID 54232079

IUPACtert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CCc3ccc(O)cc3)c3ccc(Cl)cc32)c1
InChIInChI=1S/C38H39ClFN3O6/c1-38(2,3)49-37(47)42-22-25-7-6-9-26(19-25)35-30-20-28(39)13-16-32(30)43(18-17-24-11-14-29(44)15-12-24)36(46)33(48-35)21-34(45)41-23-27-8-4-5-10-31(27)40/h4-16,19-20,33,35,44H,17-18,21-23H2,1-3H3,(H,41,45)(H,42,47)
InChIKeyQJZNXSYTASCKBQ-UHFFFAOYSA-N
MW688.20 g/mol
LogP6.98
Rot. Bonds10

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

tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate (PubChem CID 54232079) has the molecular formula C38H39ClFN3O6 and a molecular weight of 688.20 g/mol. Its IUPAC name is tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate
PubChem CID54232079
Molecular FormulaC38H39ClFN3O6
Molecular Weight688.20 g/mol
Exact Mass687.25
IUPAC Nametert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CCc3ccc(O)cc3)c3ccc(Cl)cc32)c1
InChIInChI=1S/C38H39ClFN3O6/c1-38(2,3)49-37(47)42-22-25-7-6-9-26(19-25)35-30-20-28(39)13-16-32(30)43(18-17-24-11-14-29(44)15-12-24)36(46)33(48-35)21-34(45)41-23-27-8-4-5-10-31(27)40/h4-16,19-20,33,35,44H,17-18,21-23H2,1-3H3,(H,41,45)(H,42,47)
InChIKeyQJZNXSYTASCKBQ-UHFFFAOYSA-N
XLogP6.98
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.20
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate (CID 54232079) is tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(C2OC(CC(=O)NCc3ccccc3F)C(=O)N(CCc3ccc(O)cc3)c3ccc(Cl)cc32)c1.
What is the InChIKey of tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate?
The InChIKey is QJZNXSYTASCKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClFN3O6/c1-38(2,3)49-37(47)42-22-25-7-6-9-26(19-25)35-30-20-28(39)13-16-32(30)43(18-17-24-11-14-29(44)15-12-24)36(46)33(48-35)21-34(45)41-23-27-8-4-5-10-31(27)40/h4-16,19-20,33,35,44H,17-18,21-23H2,1-3H3,(H,41,45)(H,42,47).
What are the key properties of tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate has a molecular weight of 688.20 g/mol, XLogP of 6.98, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[7-chloro-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-1-[2-(4-hydroxyphenyl)ethyl]-2-oxo-5H-4,1-benzoxazepin-5-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 54232079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).