[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone

C18H23ClN2O2 — CID 110797839

IUPAC[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
SMILESO=C(c1ccccc1Cl)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C18H23ClN2O2/c19-16-9-4-3-8-15(16)18(23)21-11-5-10-20(12-13-21)17(22)14-6-1-2-7-14/h3-4,8-9,14H,1-2,5-7,10-13H2
InChIKeyYCXAVBOEEHUDHS-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.20
Rot. Bonds2

About [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone

[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone (PubChem CID 110797839) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
PubChem CID110797839
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone
SMILESO=C(c1ccccc1Cl)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C18H23ClN2O2/c19-16-9-4-3-8-15(16)18(23)21-11-5-10-20(12-13-21)17(22)14-6-1-2-7-14/h3-4,8-9,14H,1-2,5-7,10-13H2
InChIKeyYCXAVBOEEHUDHS-UHFFFAOYSA-N
XLogP3.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(5-chloronaphthalene-1-carbonyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 77081749
cyclobutyl-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78849804
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 17223445
[1-(2-chlorobenzoyl)piperidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3436001
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
4-(2-chlorobenzoyl)-N-phenyl-1,4-diazepane-1-carboxamide
CID 110811610
cyclopentyl-[4-(2-phenoxybenzoyl)piperazin-1-yl]methanone
CID 38390849
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
[1-(2-chlorobenzoyl)piperidin-4-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 17223304
[1-(2-bromobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802255
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-cyclohexylethanone
CID 78788737

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone?
The IUPAC name of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone (CID 110797839) is [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone?
The canonical SMILES for [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone is O=C(c1ccccc1Cl)N1CCCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone?
The InChIKey is YCXAVBOEEHUDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c19-16-9-4-3-8-15(16)18(23)21-11-5-10-20(12-13-21)17(22)14-6-1-2-7-14/h3-4,8-9,14H,1-2,5-7,10-13H2.
What are the key properties of [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone?
[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone has a molecular weight of 334.85 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 110797839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).