[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride

C17H23Cl2N3O2 — CID 119747879

IUPAC[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
SMILESCl.O=C(c1cccc(Cl)c1)N1CCCN(C(=O)C2CCNC2)CC1
InChIInChI=1S/C17H22ClN3O2.ClH/c18-15-4-1-3-13(11-15)16(22)20-7-2-8-21(10-9-20)17(23)14-5-6-19-12-14;/h1,3-4,11,14,19H,2,5-10,12H2;1H
InChIKeyWASNOPXLQXOBJE-UHFFFAOYSA-N
MW372.30 g/mol
LogP2.05
Rot. Bonds2

About [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride

[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride (PubChem CID 119747879) has the molecular formula C17H23Cl2N3O2 and a molecular weight of 372.30 g/mol. Its IUPAC name is [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
PubChem CID119747879
Molecular FormulaC17H23Cl2N3O2
Molecular Weight372.30 g/mol
Exact Mass371.12
IUPAC Name[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
SMILESCl.O=C(c1cccc(Cl)c1)N1CCCN(C(=O)C2CCNC2)CC1
InChIInChI=1S/C17H22ClN3O2.ClH/c18-15-4-1-3-13(11-15)16(22)20-7-2-8-21(10-9-20)17(23)14-5-6-19-12-14;/h1,3-4,11,14,19H,2,5-10,12H2;1H
InChIKeyWASNOPXLQXOBJE-UHFFFAOYSA-N
XLogP2.05
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(3-chlorobenzoyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119703840
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
CID 120625408
[1-(3-chlorobenzoyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 113003036
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
4-[4-(3-chlorobenzoyl)piperazine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120673228
pyrrolidin-3-yl-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methanone
CID 119720576
[4-(3-chlorobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119278834
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119747850
pyrrolidin-1-yl(pyrrolidin-3-yl)methanone;hydrochloride
CID 67294247
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
[4-(3-chlorobenzoyl)piperazin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 119032218
(4-phenyl-1,4-diazepan-1-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119860825

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
The IUPAC name of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride (CID 119747879) is [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride.
What is the SMILES notation for [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
The canonical SMILES for [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride is Cl.O=C(c1cccc(Cl)c1)N1CCCN(C(=O)C2CCNC2)CC1.
What is the InChIKey of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
The InChIKey is WASNOPXLQXOBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2.ClH/c18-15-4-1-3-13(11-15)16(22)20-7-2-8-21(10-9-20)17(23)14-5-6-19-12-14;/h1,3-4,11,14,19H,2,5-10,12H2;1H.
What are the key properties of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride?
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride has a molecular weight of 372.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride is sourced from PubChem (CID 119747879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).