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

C21H17ClFN3O2 — CID 162653622

IUPACN-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H17ClFN3O2/c22-18-12-17(2-3-19(18)23)25-21(27)26-9-10-28-20-4-1-15(11-16(20)13-26)14-5-7-24-8-6-14/h1-8,11-12H,9-10,13H2,(H,25,27)
InChIKeyIKKOTZMFEYXSSB-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.97
Rot. Bonds2

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

N-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 162653622) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID162653622
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1ccc(F)c(Cl)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H17ClFN3O2/c22-18-12-17(2-3-19(18)23)25-21(27)26-9-10-28-20-4-1-15(11-16(20)13-26)14-5-7-24-8-6-14/h1-8,11-12H,9-10,13H2,(H,25,27)
InChIKeyIKKOTZMFEYXSSB-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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 162653622) is N-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is O=C(Nc1ccc(F)c(Cl)c1)N1CCOc2ccc(-c3ccncc3)cc2C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is IKKOTZMFEYXSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c22-18-12-17(2-3-19(18)23)25-21(27)26-9-10-28-20-4-1-15(11-16(20)13-26)14-5-7-24-8-6-14/h1-8,11-12H,9-10,13H2,(H,25,27).
What are the key properties of N-(3-chloro-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-(3-chloro-4-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-4-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 162653622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).