1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one

C22H24ClFN2O2 — CID 86961991

IUPAC1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one
SMILESCC(CC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1)c1cccc(F)c1
InChIInChI=1S/C22H24ClFN2O2/c1-16(17-6-4-7-18(24)15-17)14-21(27)25-10-5-11-26(13-12-25)22(28)19-8-2-3-9-20(19)23/h2-4,6-9,15-16H,5,10-14H2,1H3
InChIKeyKRHNYVGJVMRHJE-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.35
Rot. Bonds4

About 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one

1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one (PubChem CID 86961991) has the molecular formula C22H24ClFN2O2 and a molecular weight of 402.90 g/mol. Its IUPAC name is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one
PubChem CID86961991
Molecular FormulaC22H24ClFN2O2
Molecular Weight402.90 g/mol
Exact Mass402.15
IUPAC Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one
SMILESCC(CC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1)c1cccc(F)c1
InChIInChI=1S/C22H24ClFN2O2/c1-16(17-6-4-7-18(24)15-17)14-21(27)25-10-5-11-26(13-12-25)22(28)19-8-2-3-9-20(19)23/h2-4,6-9,15-16H,5,10-14H2,1H3
InChIKeyKRHNYVGJVMRHJE-UHFFFAOYSA-N
XLogP4.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-4,4,4-trifluoro-3-phenylbutan-1-one
CID 86888015
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(5-fluoro-2-methyl-1H-indol-3-yl)ethanone
CID 86832887
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110365462
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-2-(6-fluoro-1H-indol-3-yl)ethanone
CID 86878648
1-(4-benzoylpiperazin-1-yl)-3-(4-fluorophenyl)butan-1-one
CID 110352133
1-(azepan-1-yl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethanone
CID 81364854
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81365567
(2-chlorophenyl)-(4-ethylsulfonyl-1,4-diazepan-1-yl)methanone
CID 110798797
N-(2-aminoethyl)-1-[3-(3-fluorophenyl)butanoyl]piperidine-3-carboxamide
CID 119480418
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(3-fluorophenyl)butan-1-one
CID 119632279
(2R)-1-[(3S)-3-(3-fluorophenyl)butanoyl]pyrrolidine-2-carboxylic acid
CID 124688312

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one?
The IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one (CID 86961991) is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one.
What is the SMILES notation for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one?
The canonical SMILES for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one is CC(CC(=O)N1CCCN(C(=O)c2ccccc2Cl)CC1)c1cccc(F)c1.
What is the InChIKey of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one?
The InChIKey is KRHNYVGJVMRHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN2O2/c1-16(17-6-4-7-18(24)15-17)14-21(27)25-10-5-11-26(13-12-25)22(28)19-8-2-3-9-20(19)23/h2-4,6-9,15-16H,5,10-14H2,1H3.
What are the key properties of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one?
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one has a molecular weight of 402.90 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3-fluorophenyl)butan-1-one is sourced from PubChem (CID 86961991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).