1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one

C18H23FN2O2 — CID 56821181

IUPAC1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2(c3ccc(F)cc3)CCCCC2)CCN1
InChIInChI=1S/C18H23FN2O2/c19-15-6-4-14(5-7-15)18(9-2-1-3-10-18)17(23)21-12-8-16(22)20-11-13-21/h4-7H,1-3,8-13H2,(H,20,22)
InChIKeyPIVRWXWUDNPRKI-UHFFFAOYSA-N
MW318.39 g/mol
LogP2.38
Rot. Bonds2

About 1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one

1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one (PubChem CID 56821181) has the molecular formula C18H23FN2O2 and a molecular weight of 318.39 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one
PubChem CID56821181
Molecular FormulaC18H23FN2O2
Molecular Weight318.39 g/mol
Exact Mass318.17
IUPAC Name1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)C2(c3ccc(F)cc3)CCCCC2)CCN1
InChIInChI=1S/C18H23FN2O2/c19-15-6-4-14(5-7-15)18(9-2-1-3-10-18)17(23)21-12-8-16(22)20-11-13-21/h4-7H,1-3,8-13H2,(H,20,22)
InChIKeyPIVRWXWUDNPRKI-UHFFFAOYSA-N
XLogP2.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-bromophenyl)cyclopropanecarbonyl]-1,4-diazepan-5-one
CID 56821257
[1-(4-fluorophenyl)cyclopropyl]-piperazin-1-ylmethanone;hydrochloride
CID 119403724
1-(1-aminocyclohexanecarbonyl)-1,4-diazepan-5-one
CID 63003205
4-[1-(4-fluorophenyl)cyclopentanecarbonyl]piperazine-1-sulfonamide
CID 51133844
(4-cyclohexyloxypiperidin-1-yl)-[1-(4-fluorophenyl)cyclopentyl]methanone
CID 86873749
[1-(4-fluorophenyl)cyclopentyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112763134
1,5-dioxa-9-azaspiro[5.5]undecan-9-yl-[1-(4-fluorophenyl)cyclopropyl]methanone
CID 71785139
5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidine-4-carbonyl]-1,5-diazacycloundecan-2-one
CID 110201704
[1-(4-chlorophenyl)cyclopentyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401297
1-(5-oxo-1,4-diazepane-1-carbonyl)cyclopentane-1-carbonitrile
CID 62046426
1-(2-methylpiperidine-2-carbonyl)-1,4-diazepan-5-one
CID 104596776
5-(4-fluorophenyl)-9-(1-phenylcyclopentanecarbonyl)-3,9-diazaspiro[5.5]undecan-2-one
CID 132772424

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one (CID 56821181) is 1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)C2(c3ccc(F)cc3)CCCCC2)CCN1.
What is the InChIKey of 1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one?
The InChIKey is PIVRWXWUDNPRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O2/c19-15-6-4-14(5-7-15)18(9-2-1-3-10-18)17(23)21-12-8-16(22)20-11-13-21/h4-7H,1-3,8-13H2,(H,20,22).
What are the key properties of 1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one?
1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one has a molecular weight of 318.39 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)cyclohexanecarbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 56821181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).