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

C19H16F2N6O3 — CID 130299217

IUPAC4-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
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3cncc(F)c3)cc2F)COc2cccnc21
InChIInChI=1S/C19H16F2N6O3/c1-26-17-15(3-2-4-23-17)30-10-14(19(26)29)24-18(28)16-13(21)9-27(25-16)8-11-5-12(20)7-22-6-11/h2-7,9,14H,8,10H2,1H3,(H,24,28)/t14-/m0/s1
InChIKeyRZVDKXWCFMFFDY-AWEZNQCLSA-N
MW414.37 g/mol
LogP1.15
Rot. Bonds4

About 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

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 (PubChem CID 130299217) has the molecular formula C19H16F2N6O3 and a molecular weight of 414.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID130299217
Molecular FormulaC19H16F2N6O3
Molecular Weight414.37 g/mol
Exact Mass414.13
IUPAC Name4-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
SMILESCN1C(=O)[C@@H](NC(=O)c2nn(Cc3cncc(F)c3)cc2F)COc2cccnc21
InChIInChI=1S/C19H16F2N6O3/c1-26-17-15(3-2-4-23-17)30-10-14(19(26)29)24-18(28)16-13(21)9-27(25-16)8-11-5-12(20)7-22-6-11/h2-7,9,14H,8,10H2,1H3,(H,24,28)/t14-/m0/s1
InChIKeyRZVDKXWCFMFFDY-AWEZNQCLSA-N
XLogP1.15
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(5-Methyl-2-pyridinyl)-2-(phenoxymethyl)-6,7-dihydropyrazolo[1,5-a]pyrazin-4-one
CID 67973635
(3-ethoxy-6-methylpyridin-2-yl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)pyridin-2-yl]amino]piperidin-1-yl]methanone
CID 90442580
(3-Ethoxy-6-methylpyridin-2-yl)-[2-[[5-(trifluoromethyl)pyridin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90443658
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
N-[(2R,3S)-2,5-dimethyl-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]-4-(2-fluorophenoxy)pyridine-2-carboxamide
CID 130298918
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1C(=O)[C@@H](NC(=O)c2nn(Cc3cncc(F)c3)cc2F)COc2cccnc21.
What is the InChIKey of 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?
The InChIKey is RZVDKXWCFMFFDY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H16F2N6O3/c1-26-17-15(3-2-4-23-17)30-10-14(19(26)29)24-18(28)16-13(21)9-27(25-16)8-11-5-12(20)7-22-6-11/h2-7,9,14H,8,10H2,1H3,(H,24,28)/t14-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 414.37 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130299217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).