7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

C19H17FN4O2 — CID 100698464

IUPAC7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1ccccc1-n1cccn1)N1CCOc2ccc(F)cc2C1
InChIInChI=1S/C19H17FN4O2/c20-15-6-7-18-14(12-15)13-23(10-11-26-18)19(25)22-16-4-1-2-5-17(16)24-9-3-8-21-24/h1-9,12H,10-11,13H2,(H,22,25)
InChIKeyJQKVOYQCHVWVIJ-UHFFFAOYSA-N
MW352.37 g/mol
LogP3.44
Rot. Bonds2

About 7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide

7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (PubChem CID 100698464) has the molecular formula C19H17FN4O2 and a molecular weight of 352.37 g/mol. Its IUPAC name is 7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.

Molecular Properties

Compound Name7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
PubChem CID100698464
Molecular FormulaC19H17FN4O2
Molecular Weight352.37 g/mol
Exact Mass352.13
IUPAC Name7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
SMILESO=C(Nc1ccccc1-n1cccn1)N1CCOc2ccc(F)cc2C1
InChIInChI=1S/C19H17FN4O2/c20-15-6-7-18-14(12-15)13-23(10-11-26-18)19(25)22-16-4-1-2-5-17(16)24-9-3-8-21-24/h1-9,12H,10-11,13H2,(H,22,25)
InChIKeyJQKVOYQCHVWVIJ-UHFFFAOYSA-N
XLogP3.44
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-N-(2-pyrazol-1-ylphenyl)piperazine-1-carboxamide
CID 47040881
N-(5-fluoro-2-pyrazol-1-ylphenyl)-1-methyl-4,6,7,8-tetrahydropyrazolo[4,5-c]azepine-5-carboxamide
CID 167928857
(3S)-N-(5-fluoro-2-pyrazol-1-ylphenyl)-3-hydroxypyrrolidine-1-carboxamide
CID 111474707
7-[(3-fluorophenyl)methoxymethyl]-N-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 46394375
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 121215418
(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-pyridin-2-ylphenyl)methanone
CID 71476571
(2R)-2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 129495142
7-fluoro-N-[4-methyl-3-(4-methyl-1,3-oxazol-2-yl)phenyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 176940660
1,1-dimethyl-3-(2-pyrazol-1-ylphenyl)urea
CID 110470431
3-(4-chlorophenyl)-N-(2-pyrazol-1-ylphenyl)azetidine-1-carboxamide
CID 166397759
ethyl (3S)-1-[(2-pyrazol-1-ylphenyl)carbamoyl]piperidine-3-carboxylate
CID 122145844

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The IUPAC name of 7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide (CID 100698464) is 7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide.
What is the SMILES notation for 7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The canonical SMILES for 7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is O=C(Nc1ccccc1-n1cccn1)N1CCOc2ccc(F)cc2C1.
What is the InChIKey of 7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
The InChIKey is JQKVOYQCHVWVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O2/c20-15-6-7-18-14(12-15)13-23(10-11-26-18)19(25)22-16-4-1-2-5-17(16)24-9-3-8-21-24/h1-9,12H,10-11,13H2,(H,22,25).
What are the key properties of 7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide?
7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide has a molecular weight of 352.37 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-N-(2-pyrazol-1-ylphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide is sourced from PubChem (CID 100698464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).