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

C22H18N4O2 — CID 162660699

IUPACN-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1
InChIInChI=1S/C22H18N4O2/c23-14-16-2-1-3-20(12-16)25-22(27)26-10-11-28-21-5-4-18(13-19(21)15-26)17-6-8-24-9-7-17/h1-9,12-13H,10-11,15H2,(H,25,27)
InChIKeyZMKWHQJUHAUIFS-UHFFFAOYSA-N
MW370.41 g/mol
LogP4.05
Rot. Bonds2

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

N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 162660699) has the molecular formula C22H18N4O2 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID162660699
Molecular FormulaC22H18N4O2
Molecular Weight370.41 g/mol
Exact Mass370.14
IUPAC NameN-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESN#Cc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1
InChIInChI=1S/C22H18N4O2/c23-14-16-2-1-3-20(12-16)25-22(27)26-10-11-28-21-5-4-18(13-19(21)15-26)17-6-8-24-9-7-17/h1-9,12-13H,10-11,15H2,(H,25,27)
InChIKeyZMKWHQJUHAUIFS-UHFFFAOYSA-N
XLogP4.05
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 162660699) is N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is N#Cc1cccc(NC(=O)N2CCOc3ccc(-c4ccncc4)cc3C2)c1.
What is the InChIKey of N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is ZMKWHQJUHAUIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2/c23-14-16-2-1-3-20(12-16)25-22(27)26-10-11-28-21-5-4-18(13-19(21)15-26)17-6-8-24-9-7-17/h1-9,12-13H,10-11,15H2,(H,25,27).
What are the key properties of N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 162660699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).