1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone

C22H29FN4O — CID 55680173

IUPAC1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2ccc(F)c3cccnc23)CC1)N1CCCCCC1
InChIInChI=1S/C22H29FN4O/c23-20-8-7-18(22-19(20)6-5-9-24-22)16-25-12-14-26(15-13-25)17-21(28)27-10-3-1-2-4-11-27/h5-9H,1-4,10-17H2
InChIKeySPXORXDXGKNZGU-UHFFFAOYSA-N
MW384.50 g/mol
LogP2.89
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 55680173) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone
PubChem CID55680173
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC Name1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(Cc2ccc(F)c3cccnc23)CC1)N1CCCCCC1
InChIInChI=1S/C22H29FN4O/c23-20-8-7-18(22-19(20)6-5-9-24-22)16-25-12-14-26(15-13-25)17-21(28)27-10-3-1-2-4-11-27/h5-9H,1-4,10-17H2
InChIKeySPXORXDXGKNZGU-UHFFFAOYSA-N
XLogP2.89
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78788101
5-fluoro-8-[[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methyl]quinoline
CID 37385220
2-[4-[(7-chloroquinolin-8-yl)methyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 55831932
3-[[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 56812503
(5-fluoroquinolin-8-yl)methyl 1-propanoylpiperidine-3-carboxylate
CID 55996017
1-(azepan-1-yl)-2-(4-benzylpiperazin-1-yl)ethanone chloride
CID 53350851
1-[1-[(5-fluoroquinolin-8-yl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 63249000
(2S)-1-[(2S)-4-[(5-fluoroquinolin-8-yl)methyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 98763722
1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone
CID 55560037
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55437296
2-[(5-fluoroquinolin-8-yl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234559
1-piperidin-1-yl-2-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 78782292

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone (CID 55680173) is 1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone is O=C(CN1CCN(Cc2ccc(F)c3cccnc23)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is SPXORXDXGKNZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c23-20-8-7-18(22-19(20)6-5-9-24-22)16-25-12-14-26(15-13-25)17-21(28)27-10-3-1-2-4-11-27/h5-9H,1-4,10-17H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 384.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[(5-fluoroquinolin-8-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55680173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).