1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide

C19H16FN5O3 — CID 130299365

IUPAC1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
SMILESO=C(N[C@H]1COc2cccnc2NC1=O)c1nn(Cc2ccccc2)cc1F
InChIInChI=1S/C19H16FN5O3/c20-13-10-25(9-12-5-2-1-3-6-12)24-16(13)19(27)22-14-11-28-15-7-4-8-21-17(15)23-18(14)26/h1-8,10,14H,9,11H2,(H,22,27)(H,21,23,26)/t14-/m0/s1
InChIKeyCSBMMPAIJRMVGF-AWEZNQCLSA-N
MW381.37 g/mol
LogP1.60
Rot. Bonds4

About 1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide

1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide (PubChem CID 130299365) has the molecular formula C19H16FN5O3 and a molecular weight of 381.37 g/mol. Its IUPAC name is 1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
PubChem CID130299365
Molecular FormulaC19H16FN5O3
Molecular Weight381.37 g/mol
Exact Mass381.12
IUPAC Name1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
SMILESO=C(N[C@H]1COc2cccnc2NC1=O)c1nn(Cc2ccccc2)cc1F
InChIInChI=1S/C19H16FN5O3/c20-13-10-25(9-12-5-2-1-3-6-12)24-16(13)19(27)22-14-11-28-15-7-4-8-21-17(15)23-18(14)26/h1-8,10,14H,9,11H2,(H,22,27)(H,21,23,26)/t14-/m0/s1
InChIKeyCSBMMPAIJRMVGF-AWEZNQCLSA-N
XLogP1.60
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide (CID 130299365) is 1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide is O=C(N[C@H]1COc2cccnc2NC1=O)c1nn(Cc2ccccc2)cc1F.
What is the InChIKey of 1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The InChIKey is CSBMMPAIJRMVGF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16FN5O3/c20-13-10-25(9-12-5-2-1-3-6-12)24-16(13)19(27)22-14-11-28-15-7-4-8-21-17(15)23-18(14)26/h1-8,10,14H,9,11H2,(H,22,27)(H,21,23,26)/t14-/m0/s1.
What are the key properties of 1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide has a molecular weight of 381.37 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-fluoro-N-[(3S)-4-oxo-3,5-dihydro-2H-pyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130299365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).