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

C21H18FN3O2 — CID 162671374

IUPACN-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H18FN3O2/c22-18-2-1-3-19(13-18)24-21(26)25-10-11-27-20-5-4-16(12-17(20)14-25)15-6-8-23-9-7-15/h1-9,12-13H,10-11,14H2,(H,24,26)
InChIKeyMPAVXYLHUSVJHL-UHFFFAOYSA-N
MW363.39 g/mol
LogP4.31
Rot. Bonds2

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

N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 162671374) has the molecular formula C21H18FN3O2 and a molecular weight of 363.39 g/mol. Its IUPAC name is N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID162671374
Molecular FormulaC21H18FN3O2
Molecular Weight363.39 g/mol
Exact Mass363.14
IUPAC NameN-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1cccc(F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIInChI=1S/C21H18FN3O2/c22-18-2-1-3-19(13-18)24-21(26)25-10-11-27-20-5-4-16(12-17(20)14-25)15-6-8-23-9-7-15/h1-9,12-13H,10-11,14H2,(H,24,26)
InChIKeyMPAVXYLHUSVJHL-UHFFFAOYSA-N
XLogP4.31
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 162671374) is N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is O=C(Nc1cccc(F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1.
What is the InChIKey of N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is MPAVXYLHUSVJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2/c22-18-2-1-3-19(13-18)24-21(26)25-10-11-27-20-5-4-16(12-17(20)14-25)15-6-8-23-9-7-15/h1-9,12-13H,10-11,14H2,(H,24,26).
What are the key properties of N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 363.39 g/mol, XLogP of 4.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-7-pyridin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 162671374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).