5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide

C20H17FN4O3 — CID 118557045

IUPAC5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccccc2NC1=O)c1cc(Cc2ccc(F)cc2)[nH]n1
InChIInChI=1S/C20H17FN4O3/c21-13-7-5-12(6-8-13)9-14-10-16(25-24-14)19(26)23-17-11-28-18-4-2-1-3-15(18)22-20(17)27/h1-8,10,17H,9,11H2,(H,22,27)(H,23,26)(H,24,25)/t17-/m0/s1
InChIKeyYJYJECRNDUHLEV-KRWDZBQOSA-N
MW380.38 g/mol
LogP2.27
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide

5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide (PubChem CID 118557045) has the molecular formula C20H17FN4O3 and a molecular weight of 380.38 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
PubChem CID118557045
Molecular FormulaC20H17FN4O3
Molecular Weight380.38 g/mol
Exact Mass380.13
IUPAC Name5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
SMILESO=C(N[C@H]1COc2ccccc2NC1=O)c1cc(Cc2ccc(F)cc2)[nH]n1
InChIInChI=1S/C20H17FN4O3/c21-13-7-5-12(6-8-13)9-14-10-16(25-24-14)19(26)23-17-11-28-18-4-2-1-3-15(18)22-20(17)27/h1-8,10,17H,9,11H2,(H,22,27)(H,23,26)(H,24,25)/t17-/m0/s1
InChIKeyYJYJECRNDUHLEV-KRWDZBQOSA-N
XLogP2.27
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide (CID 118557045) is 5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide is O=C(N[C@H]1COc2ccccc2NC1=O)c1cc(Cc2ccc(F)cc2)[nH]n1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide?
The InChIKey is YJYJECRNDUHLEV-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17FN4O3/c21-13-7-5-12(6-8-13)9-14-10-16(25-24-14)19(26)23-17-11-28-18-4-2-1-3-15(18)22-20(17)27/h1-8,10,17H,9,11H2,(H,22,27)(H,23,26)(H,24,25)/t17-/m0/s1.
What are the key properties of 5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide?
5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide has a molecular weight of 380.38 g/mol, XLogP of 2.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 118557045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).