[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C22H27FN4O — CID 109173653

IUPAC[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccnc(N2CCCCCC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN4O/c23-19-5-7-20(8-6-19)25-13-15-27(16-14-25)22(28)18-9-10-24-21(17-18)26-11-3-1-2-4-12-26/h5-10,17H,1-4,11-16H2
InChIKeyXYLOQCQOUKOAPG-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.56
Rot. Bonds3

About [2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 109173653) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is [2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID109173653
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccnc(N2CCCCCC2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H27FN4O/c23-19-5-7-20(8-6-19)25-13-15-27(16-14-25)22(28)18-9-10-24-21(17-18)26-11-3-1-2-4-12-26/h5-10,17H,1-4,11-16H2
InChIKeyXYLOQCQOUKOAPG-UHFFFAOYSA-N
XLogP3.56
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-phenylpiperazin-1-yl)-4-pyridinyl]-piperidin-1-ylmethanone
CID 109166154
[6-(azepan-1-yl)-3-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 109159681
[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 109173670
[2-(azepan-1-yl)-4-pyridinyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109174556
[2-(azepan-1-yl)-4-pyridinyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 109174449
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
[4-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridinyl]-piperidin-1-ylmethanone
CID 109204404
azepan-1-yl-[6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109352160
(3-fluorophenyl)-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 113078904
2-piperidin-1-yl-N-(4-pyrrolidin-1-ylphenyl)pyridine-4-carboxamide
CID 109166232
[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395

Frequently Asked Questions

What is the IUPAC name of [2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 109173653) is [2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccnc(N2CCCCCC2)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is XYLOQCQOUKOAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c23-19-5-7-20(8-6-19)25-13-15-27(16-14-25)22(28)18-9-10-24-21(17-18)26-11-3-1-2-4-12-26/h5-10,17H,1-4,11-16H2.
What are the key properties of [2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 382.48 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azepan-1-yl)-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 109173653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).