N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C21H17ClFN3O2 — CID 162677474

IUPACN-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1F)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H17ClFN3O2/c22-17-2-1-3-18(20(17)23)25-21(27)26-10-11-28-19-5-4-15(12-16(19)13-26)14-6-8-24-9-7-14/h1-9,12H,10-11,13H2,(H,25,27)
InChIKeyLTYFJRNHLBKAMG-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.97
Rot. Bonds2

About N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 162677474) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID162677474
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC NameN-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1cccc(Cl)c1F)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H17ClFN3O2/c22-17-2-1-3-18(20(17)23)25-21(27)26-10-11-28-19-5-4-15(12-16(19)13-26)14-6-8-24-9-7-14/h1-9,12H,10-11,13H2,(H,25,27)
InChIKeyLTYFJRNHLBKAMG-UHFFFAOYSA-N
XLogP4.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide 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 N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 162677474) is N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is O=C(Nc1cccc(Cl)c1F)N1CCOc2ccc(-c3ccncc3)cc2C1.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is LTYFJRNHLBKAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c22-17-2-1-3-18(20(17)23)25-21(27)26-10-11-28-19-5-4-15(12-16(19)13-26)14-6-8-24-9-7-14/h1-9,12H,10-11,13H2,(H,25,27).
What are the key properties of N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 397.84 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 162677474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).