3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one

C25H27FN4O2 — CID 172672855

IUPAC3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one
SMILESCc1cnc(Cn2ccc(C)c(C(=O)N3CCCCCC3c3cccc(F)c3)c2=O)cn1
InChIInChI=1S/C25H27FN4O2/c1-17-10-12-29(16-21-15-27-18(2)14-28-21)24(31)23(17)25(32)30-11-5-3-4-9-22(30)19-7-6-8-20(26)13-19/h6-8,10,12-15,22H,3-5,9,11,16H2,1-2H3
InChIKeyKJXGYYDXKQHHKF-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.20
Rot. Bonds4

About 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one

3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one (PubChem CID 172672855) has the molecular formula C25H27FN4O2 and a molecular weight of 434.52 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one
PubChem CID172672855
Molecular FormulaC25H27FN4O2
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one
SMILESCc1cnc(Cn2ccc(C)c(C(=O)N3CCCCCC3c3cccc(F)c3)c2=O)cn1
InChIInChI=1S/C25H27FN4O2/c1-17-10-12-29(16-21-15-27-18(2)14-28-21)24(31)23(17)25(32)30-11-5-3-4-9-22(30)19-7-6-8-20(26)13-19/h6-8,10,12-15,22H,3-5,9,11,16H2,1-2H3
InChIKeyKJXGYYDXKQHHKF-UHFFFAOYSA-N
XLogP4.20
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-3-[2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carbonyl]-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one
CID 172669996
[2-(ethylamino)pyrimidin-5-yl]-[(2R)-2-(3-fluorophenyl)azepan-1-yl]methanone
CID 97120165
[2-(3-fluorophenyl)piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 70739283
(1,2-dimethylpyrrol-3-yl)-[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methanone
CID 125158443
N-[5-fluoro-2-(hydroxymethyl)phenyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]-2-oxopyridine-3-carboxamide
CID 172663600
6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 91791269
3-[2-(4-fluorophenyl)piperidine-1-carbonyl]-1-(6-methoxy-3-pyridinyl)-4-methylpyridin-2-one
CID 172670453
[2-(3-fluorophenyl)azepan-1-yl]-(1-propan-2-ylpyrrol-2-yl)methanone
CID 91838120
(2-chloro-6-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747030
2-(5-amino-3-methylpyrazol-1-yl)-1-[2-(3-fluorophenyl)azepan-1-yl]ethanone
CID 131912952
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
[(2R)-2-(3-fluorophenyl)piperidin-1-yl]-(1-methyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 96572952

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one?
The IUPAC name of 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one (CID 172672855) is 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one.
What is the SMILES notation for 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one?
The canonical SMILES for 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one is Cc1cnc(Cn2ccc(C)c(C(=O)N3CCCCCC3c3cccc(F)c3)c2=O)cn1.
What is the InChIKey of 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one?
The InChIKey is KJXGYYDXKQHHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O2/c1-17-10-12-29(16-21-15-27-18(2)14-28-21)24(31)23(17)25(32)30-11-5-3-4-9-22(30)19-7-6-8-20(26)13-19/h6-8,10,12-15,22H,3-5,9,11,16H2,1-2H3.
What are the key properties of 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one?
3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one has a molecular weight of 434.52 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)azepane-1-carbonyl]-4-methyl-1-[(5-methylpyrazin-2-yl)methyl]pyridin-2-one is sourced from PubChem (CID 172672855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).