[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone

C17H22ClN3O3 — CID 119747850

IUPAC[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCN(C(=O)C2CC(O)CN2)CC1
InChIInChI=1S/C17H22ClN3O3/c18-13-4-1-3-12(9-13)16(23)20-5-2-6-21(8-7-20)17(24)15-10-14(22)11-19-15/h1,3-4,9,14-15,19,22H,2,5-8,10-11H2
InChIKeyYMRMWWAORFCBKF-UHFFFAOYSA-N
MW351.83 g/mol
LogP0.74
Rot. Bonds2

About [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone

[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone (PubChem CID 119747850) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
PubChem CID119747850
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
SMILESO=C(c1cccc(Cl)c1)N1CCCN(C(=O)C2CC(O)CN2)CC1
InChIInChI=1S/C17H22ClN3O3/c18-13-4-1-3-12(9-13)16(23)20-5-2-6-21(8-7-20)17(24)15-10-14(22)11-19-15/h1,3-4,9,14-15,19,22H,2,5-8,10-11H2
InChIKeyYMRMWWAORFCBKF-UHFFFAOYSA-N
XLogP0.74
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone;hydrochloride
CID 119747793
(4-hydroxypyrrolidin-2-yl)-[4-(3-methoxybenzoyl)piperazin-1-yl]methanone;hydrochloride
CID 119727479
[4-(3-chlorobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119278834
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119747879
[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
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
[4-(3-chlorobenzoyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone;hydrochloride
CID 119703840
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
azepan-1-yl-[(2R,4S)-4-hydroxypyrrolidin-2-yl]methanone
CID 28943560
(3-chlorophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106751

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
The IUPAC name of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone (CID 119747850) is [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone.
What is the SMILES notation for [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
The canonical SMILES for [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone is O=C(c1cccc(Cl)c1)N1CCCN(C(=O)C2CC(O)CN2)CC1.
What is the InChIKey of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
The InChIKey is YMRMWWAORFCBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c18-13-4-1-3-12(9-13)16(23)20-5-2-6-21(8-7-20)17(24)15-10-14(22)11-19-15/h1,3-4,9,14-15,19,22H,2,5-8,10-11H2.
What are the key properties of [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone?
[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone has a molecular weight of 351.83 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone is sourced from PubChem (CID 119747850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).