1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone

C15H19ClN2O3 — CID 118764362

IUPAC1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2c(C)cccc2Cl)CC(O)C1
InChIInChI=1S/C15H19ClN2O3/c1-10-4-3-5-13(16)14(10)15(21)18-7-6-17(11(2)19)8-12(20)9-18/h3-5,12,20H,6-9H2,1-2H3
InChIKeyLUIVGAYBOOEECN-UHFFFAOYSA-N
MW310.78 g/mol
LogP1.31
Rot. Bonds1

About 1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone

1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone (PubChem CID 118764362) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
PubChem CID118764362
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2c(C)cccc2Cl)CC(O)C1
InChIInChI=1S/C15H19ClN2O3/c1-10-4-3-5-13(16)14(10)15(21)18-7-6-17(11(2)19)8-12(20)9-18/h3-5,12,20H,6-9H2,1-2H3
InChIKeyLUIVGAYBOOEECN-UHFFFAOYSA-N
XLogP1.31
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-hydroxyazetidine-1-carbonyl)-3,6-dimethylbenzoic acid
CID 107214325
1-[(6R)-6-hydroxy-4-(3-hydroxy-4-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 97127858
(2-amino-6-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211671
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391
(3-chloro-2-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224950
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561124
1-[4-(7-chloro-2-methyl-1H-indole-3-carbonyl)piperazin-1-yl]ethanone
CID 110850320
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723
1-[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818429
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749738

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone (CID 118764362) is 1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2c(C)cccc2Cl)CC(O)C1.
What is the InChIKey of 1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
The InChIKey is LUIVGAYBOOEECN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-10-4-3-5-13(16)14(10)15(21)18-7-6-17(11(2)19)8-12(20)9-18/h3-5,12,20H,6-9H2,1-2H3.
What are the key properties of 1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone?
1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone has a molecular weight of 310.78 g/mol, XLogP of 1.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-6-methylbenzoyl)-6-hydroxy-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 118764362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).