4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide

C19H17FN6O3 — CID 130299303

IUPAC4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccn3)cc2F)COc2cccnc21
InChIInChI=1S/C19H17FN6O3/c1-25-17-15(6-4-8-22-17)29-11-14(19(25)28)23-18(27)16-13(20)10-26(24-16)9-12-5-2-3-7-21-12/h2-8,10,14H,9,11H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyUJYOTHRRYWQUFX-AWEZNQCLSA-N
MW396.38 g/mol
LogP1.01
Rot. Bonds4

About 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide

4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide (PubChem CID 130299303) has the molecular formula C19H17FN6O3 and a molecular weight of 396.38 g/mol. Its IUPAC name is 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
PubChem CID130299303
Molecular FormulaC19H17FN6O3
Molecular Weight396.38 g/mol
Exact Mass396.13
IUPAC Name4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccn3)cc2F)COc2cccnc21
InChIInChI=1S/C19H17FN6O3/c1-25-17-15(6-4-8-22-17)29-11-14(19(25)28)23-18(27)16-13(20)10-26(24-16)9-12-5-2-3-7-21-12/h2-8,10,14H,9,11H2,1H3,(H,23,27)/t14-/m0/s1
InChIKeyUJYOTHRRYWQUFX-AWEZNQCLSA-N
XLogP1.01
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide (CID 130299303) is 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3ccccn3)cc2F)COc2cccnc21.
What is the InChIKey of 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is UJYOTHRRYWQUFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17FN6O3/c1-25-17-15(6-4-8-22-17)29-11-14(19(25)28)23-18(27)16-13(20)10-26(24-16)9-12-5-2-3-7-21-12/h2-8,10,14H,9,11H2,1H3,(H,23,27)/t14-/m0/s1.
What are the key properties of 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide?
4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 396.38 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(pyridin-2-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 130299303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).