tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate

C25H22F2N2O4 — CID 72714207

IUPACtert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc2c(c1)OCc1ccc(N)cc1C2=O)c1ccc(F)cc1F
InChIInChI=1S/C25H22F2N2O4/c1-25(2,3)33-24(31)29(21-9-5-15(26)10-20(21)27)17-7-8-18-22(12-17)32-13-14-4-6-16(28)11-19(14)23(18)30/h4-12H,13,28H2,1-3H3
InChIKeyBZNXYMYRLLPLIT-UHFFFAOYSA-N
MW452.46 g/mol
LogP5.74
Rot. Bonds2

About tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate

tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate (PubChem CID 72714207) has the molecular formula C25H22F2N2O4 and a molecular weight of 452.46 g/mol. Its IUPAC name is tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate
PubChem CID72714207
Molecular FormulaC25H22F2N2O4
Molecular Weight452.46 g/mol
Exact Mass452.15
IUPAC Nametert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate
SMILESCC(C)(C)OC(=O)N(c1ccc2c(c1)OCc1ccc(N)cc1C2=O)c1ccc(F)cc1F
InChIInChI=1S/C25H22F2N2O4/c1-25(2,3)33-24(31)29(21-9-5-15(26)10-20(21)27)17-7-8-18-22(12-17)32-13-14-4-6-16(28)11-19(14)23(18)30/h4-12H,13,28H2,1-3H3
InChIKeyBZNXYMYRLLPLIT-UHFFFAOYSA-N
XLogP5.74
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)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-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate?
The IUPAC name of tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate (CID 72714207) is tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate?
The canonical SMILES for tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate is CC(C)(C)OC(=O)N(c1ccc2c(c1)OCc1ccc(N)cc1C2=O)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate?
The InChIKey is BZNXYMYRLLPLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N2O4/c1-25(2,3)33-24(31)29(21-9-5-15(26)10-20(21)27)17-7-8-18-22(12-17)32-13-14-4-6-16(28)11-19(14)23(18)30/h4-12H,13,28H2,1-3H3.
What are the key properties of tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate?
tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate has a molecular weight of 452.46 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(9-amino-11-oxo-6H-benzo[c][1]benzoxepin-3-yl)-N-(2,4-difluorophenyl)carbamate is sourced from PubChem (CID 72714207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).