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

C17H15FN6O4 — CID 130299205

IUPAC4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(1,3-oxazol-4-ylmethyl)pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3cocn3)cc2F)COc2cccnc21
InChIInChI=1S/C17H15FN6O4/c1-23-15-13(3-2-4-19-15)28-8-12(17(23)26)21-16(25)14-11(18)6-24(22-14)5-10-7-27-9-20-10/h2-4,6-7,9,12H,5,8H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyJUTCXQFDUUXFIC-LBPRGKRZSA-N
MW386.34 g/mol
LogP0.61
Rot. Bonds4

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

4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(1,3-oxazol-4-ylmethyl)pyrazole-3-carboxamide (PubChem CID 130299205) has the molecular formula C17H15FN6O4 and a molecular weight of 386.34 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-(1,3-oxazol-4-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-(1,3-oxazol-4-ylmethyl)pyrazole-3-carboxamide
PubChem CID130299205
Molecular FormulaC17H15FN6O4
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(1,3-oxazol-4-ylmethyl)pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3cocn3)cc2F)COc2cccnc21
InChIInChI=1S/C17H15FN6O4/c1-23-15-13(3-2-4-19-15)28-8-12(17(23)26)21-16(25)14-11(18)6-24(22-14)5-10-7-27-9-20-10/h2-4,6-7,9,12H,5,8H2,1H3,(H,21,25)/t12-/m0/s1
InChIKeyJUTCXQFDUUXFIC-LBPRGKRZSA-N
XLogP0.61
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.34
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(3-carbamoyl-1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
CID 118719436
1-[(3-cyanophenyl)methyl]-N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoropyrazole-3-carboxamide
CID 130298917
5-(2-fluorophenoxy)-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyridazine-3-carboxamide
CID 130298919
4-fluoro-1-[(4-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299001
1-benzyl-5-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299023
4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-(pyrimidin-2-ylmethyl)pyrazole-3-carboxamide
CID 130299071
1-[(2-cyanophenyl)methyl]-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299181
4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-[(1-methylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 130299189
N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-fluoro-1-[(4-fluorophenyl)methyl]pyrazole-3-carboxamide
CID 130299200
1-benzyl-4-fluoro-N-[(7R)-9-oxa-2,5,14-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-7-yl]pyrazole-3-carboxamide
CID 130299214
4-fluoro-1-[(5-fluoro-3-pyridinyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299217
1-benzyl-4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
CID 130299232

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-(1,3-oxazol-4-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-(1,3-oxazol-4-ylmethyl)pyrazole-3-carboxamide (CID 130299205) is 4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(1,3-oxazol-4-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-(1,3-oxazol-4-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-(1,3-oxazol-4-ylmethyl)pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3cocn3)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-(1,3-oxazol-4-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is JUTCXQFDUUXFIC-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H15FN6O4/c1-23-15-13(3-2-4-19-15)28-8-12(17(23)26)21-16(25)14-11(18)6-24(22-14)5-10-7-27-9-20-10/h2-4,6-7,9,12H,5,8H2,1H3,(H,21,25)/t12-/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-(1,3-oxazol-4-ylmethyl)pyrazole-3-carboxamide?
4-fluoro-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1-(1,3-oxazol-4-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 386.34 g/mol, XLogP of 0.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(1,3-oxazol-4-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 130299205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).