[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone

C16H19ClN2O2 — CID 110797025

IUPAC[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C16H19ClN2O2/c17-14-6-4-13(5-7-14)16(21)19-9-1-8-18(10-11-19)15(20)12-2-3-12/h4-7,12H,1-3,8-11H2
InChIKeyFCBSFSDFEUVPNM-UHFFFAOYSA-N
MW306.79 g/mol
LogP2.42
Rot. Bonds2

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

[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone (PubChem CID 110797025) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
PubChem CID110797025
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCN(C(=O)C2CC2)CC1
InChIInChI=1S/C16H19ClN2O2/c17-14-6-4-13(5-7-14)16(21)19-9-1-8-18(10-11-19)15(20)12-2-3-12/h4-7,12H,1-3,8-11H2
InChIKeyFCBSFSDFEUVPNM-UHFFFAOYSA-N
XLogP2.42
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427
[1-(4-chlorobenzoyl)piperidin-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769153
cyclopropyl-[4-(4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110806526
cyclohexyl-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 110797446
cyclohexyl-[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543908
[2-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]pyrrolidin-1-yl]-cyclohexylmethanone
CID 55730027
(4-chlorophenyl)-(4-cyclobutyl-1,4-diazepan-1-yl)methanone;hydrochloride
CID 162320465
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone
CID 9296520
cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110806443
1-(4-chlorobenzoyl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidine-3-carboxamide
CID 42943350
cyclopropyl-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806430
cyclopentyl-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110797847

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone (CID 110797025) is [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone is O=C(c1ccc(Cl)cc1)N1CCCN(C(=O)C2CC2)CC1.
What is the InChIKey of [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
The InChIKey is FCBSFSDFEUVPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c17-14-6-4-13(5-7-14)16(21)19-9-1-8-18(10-11-19)15(20)12-2-3-12/h4-7,12H,1-3,8-11H2.
What are the key properties of [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone?
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone has a molecular weight of 306.79 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 110797025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).