[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride

C17H23Cl2N3O3 — CID 119747793

IUPAC[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Cl)cc1)N1CCCN(C(=O)C2CC(O)CN2)CC1
InChIInChI=1S/C17H22ClN3O3.ClH/c18-13-4-2-12(3-5-13)16(23)20-6-1-7-21(9-8-20)17(24)15-10-14(22)11-19-15;/h2-5,14-15,19,22H,1,6-11H2;1H
InChIKeyNDJGKAAOIRJUHO-UHFFFAOYSA-N
MW388.30 g/mol
LogP1.16
Rot. Bonds2

About [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride

[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride (PubChem CID 119747793) has the molecular formula C17H23Cl2N3O3 and a molecular weight of 388.30 g/mol. Its IUPAC name is [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
PubChem CID119747793
Molecular FormulaC17H23Cl2N3O3
Molecular Weight388.30 g/mol
Exact Mass387.11
IUPAC Name[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
SMILESCl.O=C(c1ccc(Cl)cc1)N1CCCN(C(=O)C2CC(O)CN2)CC1
InChIInChI=1S/C17H22ClN3O3.ClH/c18-13-4-2-12(3-5-13)16(23)20-6-1-7-21(9-8-20)17(24)15-10-14(22)11-19-15;/h2-5,14-15,19,22H,1,6-11H2;1H
InChIKeyNDJGKAAOIRJUHO-UHFFFAOYSA-N
XLogP1.16
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119747850
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;dihydrochloride
CID 119831321
4-hydroxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119702405
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
CID 119756686
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797025
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119756635
azepan-1-yl-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943560
(4-hydroxypyrrolidin-2-yl)-[4-(3-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119727479
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-morpholin-2-ylmethanone;hydrochloride
CID 119747817
[(2S,4R)-4-hydroxypyrrolidin-2-yl]-(4-propan-2-yl-1,4-diazepan-1-yl)methanone;dihydrochloride
CID 154914601
1-[4-(4-hydroxypyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 119754752
(4-cyclopentyl-1,4-diazepan-1-yl)-[(2R,4R)-4-hydroxypyrrolidin-2-yl]methanone
CID 91603121

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride?
The IUPAC name of [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride (CID 119747793) is [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride.
What is the SMILES notation for [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride?
The canonical SMILES for [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride is Cl.O=C(c1ccc(Cl)cc1)N1CCCN(C(=O)C2CC(O)CN2)CC1.
What is the InChIKey of [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride?
The InChIKey is NDJGKAAOIRJUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3.ClH/c18-13-4-2-12(3-5-13)16(23)20-6-1-7-21(9-8-20)17(24)15-10-14(22)11-19-15;/h2-5,14-15,19,22H,1,6-11H2;1H.
What are the key properties of [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride?
[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride has a molecular weight of 388.30 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride is sourced from PubChem (CID 119747793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).