1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride

C12H15Cl3N2O — CID 119417664

IUPAC1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
SMILESCl.O=C(c1c(Cl)cccc1Cl)N1CCCNCC1
InChIInChI=1S/C12H14Cl2N2O.ClH/c13-9-3-1-4-10(14)11(9)12(17)16-7-2-5-15-6-8-16;/h1,3-4,15H,2,5-8H2;1H
InChIKeyNQCGOOYARAUUDF-UHFFFAOYSA-N
MW309.62 g/mol
LogP2.85
Rot. Bonds1

About 1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride

1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride (PubChem CID 119417664) has the molecular formula C12H15Cl3N2O and a molecular weight of 309.62 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride.

Molecular Properties

Compound Name1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
PubChem CID119417664
Molecular FormulaC12H15Cl3N2O
Molecular Weight309.62 g/mol
Exact Mass308.02
IUPAC Name1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride
SMILESCl.O=C(c1c(Cl)cccc1Cl)N1CCCNCC1
InChIInChI=1S/C12H14Cl2N2O.ClH/c13-9-3-1-4-10(14)11(9)12(17)16-7-2-5-15-6-8-16;/h1,3-4,15H,2,5-8H2;1H
InChIKeyNQCGOOYARAUUDF-UHFFFAOYSA-N
XLogP2.85
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.62
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,6-dichlorophenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119403001
azepan-1-yl-(2,6-dichlorophenyl)methanone
CID 644555
(2-chlorophenyl)-(1,4-diazepan-1-yl)methanone
CID 16777333
2,8-diazaspiro[5.5]undecan-2-yl-(2,6-dichlorophenyl)methanone
CID 102849563
1,4-diazepan-1-yl-[4-(2,3-dichlorophenoxy)phenyl]methanone;hydrochloride
CID 119417574
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
6-(1,4-diazepane-1-carbonyl)pyridine-2-carboxylic acid
CID 61402777
methyl 4-(2,6-dichlorobenzoyl)-1,4-diazepane-1-carboxylate
CID 71982036
(2-amino-3-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 82547204
[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 78771391
3-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]propan-1-one
CID 119300363

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride?
The IUPAC name of 1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride (CID 119417664) is 1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride.
What is the SMILES notation for 1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride?
The canonical SMILES for 1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride is Cl.O=C(c1c(Cl)cccc1Cl)N1CCCNCC1.
What is the InChIKey of 1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride?
The InChIKey is NQCGOOYARAUUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O.ClH/c13-9-3-1-4-10(14)11(9)12(17)16-7-2-5-15-6-8-16;/h1,3-4,15H,2,5-8H2;1H.
What are the key properties of 1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride?
1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride has a molecular weight of 309.62 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-(2,6-dichlorophenyl)methanone;hydrochloride is sourced from PubChem (CID 119417664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).