1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone

C23H28FN3O3 — CID 35610778

IUPAC1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1)N1CCCCCC1
InChIInChI=1S/C23H28FN3O3/c24-19-7-5-18(6-8-19)20-9-10-21(30-20)23(29)27-15-13-25(14-16-27)17-22(28)26-11-3-1-2-4-12-26/h5-10H,1-4,11-17H2
InChIKeyCDKNKMZHPWKWJW-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.25
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 35610778) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID35610778
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC Name1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1)N1CCCCCC1
InChIInChI=1S/C23H28FN3O3/c24-19-7-5-18(6-8-19)20-9-10-21(30-20)23(29)27-15-13-25(14-16-27)17-22(28)26-11-3-1-2-4-12-26/h5-10H,1-4,11-17H2
InChIKeyCDKNKMZHPWKWJW-UHFFFAOYSA-N
XLogP3.25
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[5-(2-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 39959005
[1-[5-(4-fluorophenyl)furan-2-carbonyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 51238675
1,4-diazepan-1-yl-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 94296837
[5-(4-fluorophenyl)furan-2-yl]-morpholin-4-ylmethanone
CID 4307207
[5-(4-fluorophenyl)furan-2-yl]-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 9181680
1-[5-(4-fluorophenyl)furan-2-carbonyl]piperidine-3-carboxamide
CID 78804067
[5-(4-aminophenyl)furan-2-yl]-piperidin-1-ylmethanone
CID 70036380
[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanone
CID 27841746
1-(azepan-1-yl)-2-[4-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]piperazin-1-yl]ethanone
CID 17401487
2-[4-[5-(methoxymethyl)furan-2-carbonyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 78858877
2-[4-[2-[(4-fluorophenyl)methoxy]benzoyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30543175
[5-(4-fluorophenyl)furan-2-yl]-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 39979395

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone (CID 35610778) is 1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone is O=C(CN1CCN(C(=O)c2ccc(-c3ccc(F)cc3)o2)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is CDKNKMZHPWKWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c24-19-7-5-18(6-8-19)20-9-10-21(30-20)23(29)27-15-13-25(14-16-27)17-22(28)26-11-3-1-2-4-12-26/h5-10H,1-4,11-17H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[5-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 413.49 g/mol, XLogP of 3.25, 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-(4-fluorophenyl)furan-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 35610778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).