4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide

C20H19FN6O2 — CID 175369958

IUPAC4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)CNc2cccnc21
InChIInChI=1S/C20H19FN6O2/c1-26-18-16(6-3-7-22-18)23-11-17(19(26)28)25-20(29)27-12-14(10-24-27)8-13-4-2-5-15(21)9-13/h2-7,9-10,12,17,23H,8,11H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyCRQCMRIGUYVVAT-KRWDZBQOSA-N
MW394.41 g/mol
LogP2.02
Rot. Bonds3

About 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide

4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide (PubChem CID 175369958) has the molecular formula C20H19FN6O2 and a molecular weight of 394.41 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide
PubChem CID175369958
Molecular FormulaC20H19FN6O2
Molecular Weight394.41 g/mol
Exact Mass394.16
IUPAC Name4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)CNc2cccnc21
InChIInChI=1S/C20H19FN6O2/c1-26-18-16(6-3-7-22-18)23-11-17(19(26)28)25-20(29)27-12-14(10-24-27)8-13-4-2-5-15(21)9-13/h2-7,9-10,12,17,23H,8,11H2,1H3,(H,25,29)/t17-/m0/s1
InChIKeyCRQCMRIGUYVVAT-KRWDZBQOSA-N
XLogP2.02
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydropyrido[4,3-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide
CID 155794610
N-[(3S)-5,7-dimethyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 158200139
N-(7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 155794564
4-[(3-fluorophenyl)methyl]-N-[(3S)-7-[(5-fluoro-2-pyridinyl)methoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 167516209
4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 175706112
4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-7-[2-(2-oxopyrrolidin-1-yl)ethoxy]-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 175596421
4-[(3-fluorophenyl)methyl]-N-[(3S)-7-(3-hydroxypyrrolidine-1-carbonyl)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 167516177
N-[(3S)-7-[2-(4,4-difluoropiperidin-1-yl)-2-oxoethoxy]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-4-[(3-fluorophenyl)methyl]pyrazole-1-carboxamide
CID 167516305
4-benzyl-N-[(3S)-1-methyl-2-oxo-3,4-dihydropyrido[3,4-b][1,4]oxazepin-3-yl]pyrazole-1-carboxamide
CID 155794565
4-[(3-cyanophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 155794602
4-[(4-fluorophenyl)methyl]-N-[(3R)-7-[2-(6-hydroxy-2-oxaspiro[3.3]heptan-6-yl)ethynyl]-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-1-carboxamide
CID 156630143
N-[(3S)-6-fluoro-8-(3-hydroxy-3-methylbut-1-ynyl)-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-4-[(6-fluoro-2-pyridinyl)methyl]pyrazole-1-carboxamide
CID 165161887

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide (CID 175369958) is 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide is CN1C(=O)[C@@H](NC(=O)n2cc(Cc3cccc(F)c3)cn2)CNc2cccnc21.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide?
The InChIKey is CRQCMRIGUYVVAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H19FN6O2/c1-26-18-16(6-3-7-22-18)23-11-17(19(26)28)25-20(29)27-12-14(10-24-27)8-13-4-2-5-15(21)9-13/h2-7,9-10,12,17,23H,8,11H2,1H3,(H,25,29)/t17-/m0/s1.
What are the key properties of 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide?
4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methyl]-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1H-pyrido[2,3-b][1,4]diazepin-3-yl]pyrazole-1-carboxamide is sourced from PubChem (CID 175369958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).