(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone

C19H22ClN3O2 — CID 95892145

IUPAC(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C([C@H](O)c1ccccc1Cl)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H22ClN3O2/c20-17-7-2-1-6-16(17)18(24)19(25)23-10-4-9-22(11-12-23)14-15-5-3-8-21-13-15/h1-3,5-8,13,18,24H,4,9-12,14H2/t18-/m1/s1
InChIKeyZDWGVJGZUCDQLU-GOSISDBHSA-N
MW359.86 g/mol
LogP2.50
Rot. Bonds4

About (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone

(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 95892145) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID95892145
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C([C@H](O)c1ccccc1Cl)N1CCCN(Cc2cccnc2)CC1
InChIInChI=1S/C19H22ClN3O2/c20-17-7-2-1-6-16(17)18(24)19(25)23-10-4-9-22(11-12-23)14-15-5-3-8-21-13-15/h1-3,5-8,13,18,24H,4,9-12,14H2/t18-/m1/s1
InChIKeyZDWGVJGZUCDQLU-GOSISDBHSA-N
XLogP2.50
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

(2S)-2-hydroxy-4-methylsulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 95882797
(2R)-2-cyclohexyl-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 91836246
4-[4-[(2R)-2-(2-chlorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-2-(pyridin-3-ylmethyl)isoindole-1,3-dione
CID 42484305
2-methyl-3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propanoic acid
CID 114897633
2-(2,4-dichloro-5-methylphenyl)sulfanyl-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 4993335
(2,3-dichlorophenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 19574158
2-phenylmethoxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70721631
3-(pyrrolidin-1-ylmethyl)pyridine;dihydrochloride
CID 119103446
1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
CID 91772318
(2S)-2-(dimethylamino)-2-(3-fluorophenyl)-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 97205848
N-(2-bromophenyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 23993903
3-cyclopentyl-2-methyl-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 136525753

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone (CID 95892145) is (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone is O=C([C@H](O)c1ccccc1Cl)N1CCCN(Cc2cccnc2)CC1.
What is the InChIKey of (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is ZDWGVJGZUCDQLU-GOSISDBHSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c20-17-7-2-1-6-16(17)18(24)19(25)23-10-4-9-22(11-12-23)14-15-5-3-8-21-13-15/h1-3,5-8,13,18,24H,4,9-12,14H2/t18-/m1/s1.
What are the key properties of (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone?
(2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 359.86 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-chlorophenyl)-2-hydroxy-1-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 95892145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).