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

C20H17F2N5O3 — CID 130299264

IUPAC4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3cccc(F)c3)cc2F)COc2cccnc21
InChIInChI=1S/C20H17F2N5O3/c1-26-18-16(6-3-7-23-18)30-11-15(20(26)29)24-19(28)17-14(22)10-27(25-17)9-12-4-2-5-13(21)8-12/h2-8,10,15H,9,11H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyDDZXXGGLKXBBOZ-HNNXBMFYSA-N
MW413.38 g/mol
LogP1.76
Rot. Bonds4

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

4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide (PubChem CID 130299264) has the molecular formula C20H17F2N5O3 and a molecular weight of 413.38 g/mol. Its IUPAC name is 4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
PubChem CID130299264
Molecular FormulaC20H17F2N5O3
Molecular Weight413.38 g/mol
Exact Mass413.13
IUPAC Name4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3cccc(F)c3)cc2F)COc2cccnc21
InChIInChI=1S/C20H17F2N5O3/c1-26-18-16(6-3-7-23-18)30-11-15(20(26)29)24-19(28)17-14(22)10-27(25-17)9-12-4-2-5-13(21)8-12/h2-8,10,15H,9,11H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyDDZXXGGLKXBBOZ-HNNXBMFYSA-N
XLogP1.76
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Eclitasertib
CID 130298939
(6-methyl-3-propoxypyridin-2-yl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46218797
(3-ethoxy-6-methylpyridin-2-yl)-[(1R,4S,6R)-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]-3-azabicyclo[4.1.0]heptan-3-yl]methanone
CID 46218798
Pyrazole scaffold, 16
CID 25218470
5-(5-Methyl-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973635
N-[(3S)-5-Methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(perfluoroethyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 124178749
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-2H-pyrazolo[3,4-b]pyridine-3-carboxamide
CID 124179007
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1,3,4-oxadiazole-2-carboxamide
CID 130299310
5-benzyl-N-[(3R)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130314182
5-[(4-fluorophenyl)methoxy]-1,4-dimethyl-N-(6-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 71580120
N-[6-amino-5-[2-(trifluoromethoxy)phenyl]pyridin-2-yl]-2-methylpyrazole-3-carboxamide
CID 25155173
(3-ethoxy-6-methylpyridin-2-yl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 90442580

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide (CID 130299264) is 4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3cccc(F)c3)cc2F)COc2cccnc21.
What is the InChIKey of 4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
The InChIKey is DDZXXGGLKXBBOZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H17F2N5O3/c1-26-18-16(6-3-7-23-18)30-11-15(20(26)29)24-19(28)17-14(22)10-27(25-17)9-12-4-2-5-13(21)8-12/h2-8,10,15H,9,11H2,1H3,(H,24,28)/t15-/m0/s1.
What are the key properties of 4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide?
4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide has a molecular weight of 413.38 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 130299264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).