1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione

C17H20Cl2N2O3 — CID 108547420

IUPAC1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H20Cl2N2O3/c1-12(22)3-6-16(23)20-7-2-8-21(10-9-20)17(24)14-11-13(18)4-5-15(14)19/h4-5,11H,2-3,6-10H2,1H3
InChIKeyJTVVBUJUAXWOPA-UHFFFAOYSA-N
MW371.26 g/mol
LogP3.04
Rot. Bonds4

About 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione

1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione (PubChem CID 108547420) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
PubChem CID108547420
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Name1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
SMILESCC(=O)CCC(=O)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C17H20Cl2N2O3/c1-12(22)3-6-16(23)20-7-2-8-21(10-9-20)17(24)14-11-13(18)4-5-15(14)19/h4-5,11H,2-3,6-10H2,1H3
InChIKeyJTVVBUJUAXWOPA-UHFFFAOYSA-N
XLogP3.04
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
methyl 4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-4-oxobutanoate
CID 110817882
N-[2-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108545003
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(2-sulfanylphenyl)methanone
CID 108547390
1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110799323
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 108543875
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 108545116
(4-benzyl-1,4-diazepan-1-yl)-(2,5-dichlorophenyl)methanone
CID 18157465
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545969
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546040
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The IUPAC name of 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione (CID 108547420) is 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione.
What is the SMILES notation for 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The canonical SMILES for 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione is CC(=O)CCC(=O)N1CCCN(C(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
The InChIKey is JTVVBUJUAXWOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-12(22)3-6-16(23)20-7-2-8-21(10-9-20)17(24)14-11-13(18)4-5-15(14)19/h4-5,11H,2-3,6-10H2,1H3.
What are the key properties of 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione?
1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione has a molecular weight of 371.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione is sourced from PubChem (CID 108547420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).