2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone

C20H25FN2O2 — CID 71979323

IUPAC2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCCN(C(=O)CC2C=CCC2)CC1
InChIInChI=1S/C20H25FN2O2/c21-18-8-3-7-17(13-18)15-20(25)23-10-4-9-22(11-12-23)19(24)14-16-5-1-2-6-16/h1,3,5,7-8,13,16H,2,4,6,9-12,14-15H2
InChIKeyQWIDTOKWNZSQAJ-UHFFFAOYSA-N
MW344.43 g/mol
LogP2.79
Rot. Bonds4

About 2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone

2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 71979323) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID71979323
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCCN(C(=O)CC2C=CCC2)CC1
InChIInChI=1S/C20H25FN2O2/c21-18-8-3-7-17(13-18)15-20(25)23-10-4-9-22(11-12-23)19(24)14-16-5-1-2-6-16/h1,3,5,7-8,13,16H,2,4,6,9-12,14-15H2
InChIKeyQWIDTOKWNZSQAJ-UHFFFAOYSA-N
XLogP2.79
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-cyclopent-2-en-1-yl]-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]ethanone
CID 94811563
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
2-cyclopent-2-en-1-yl-1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]ethanone
CID 122133256
3-(3-fluorophenyl)-1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110670217
2-(3-fluorophenyl)-1-[4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 124505549
2-(3-fluorophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethanone
CID 9118318
1-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]propan-1-one
CID 110817138
5-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 110809733
2-(3-fluorophenyl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110809747
2-(3-fluorophenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110809742
2-[1-[2-(3-fluorophenyl)acetyl]piperidin-3-yl]acetic acid
CID 62690576
7-amino-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]heptan-1-one;hydrochloride
CID 119754789

Frequently Asked Questions

What is the IUPAC name of 2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone (CID 71979323) is 2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone is O=C(Cc1cccc(F)c1)N1CCCN(C(=O)CC2C=CCC2)CC1.
What is the InChIKey of 2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is QWIDTOKWNZSQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c21-18-8-3-7-17(13-18)15-20(25)23-10-4-9-22(11-12-23)19(24)14-16-5-1-2-6-16/h1,3,5,7-8,13,16H,2,4,6,9-12,14-15H2.
What are the key properties of 2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone?
2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 344.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopent-2-en-1-yl-1-[4-[2-(3-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 71979323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).