1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one

C23H27ClN2O4 — CID 108545277

IUPAC1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cc1OC
InChIInChI=1S/C23H27ClN2O4/c1-29-20-10-8-17(16-21(20)30-2)9-11-22(27)25-12-5-13-26(15-14-25)23(28)18-6-3-4-7-19(18)24/h3-4,6-8,10,16H,5,9,11-15H2,1-2H3
InChIKeyBKIHVMKPPCHEBI-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.66
Rot. Bonds6

About 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one

1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one (PubChem CID 108545277) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
PubChem CID108545277
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cc1OC
InChIInChI=1S/C23H27ClN2O4/c1-29-20-10-8-17(16-21(20)30-2)9-11-22(27)25-12-5-13-26(15-14-25)23(28)18-6-3-4-7-19(18)24/h3-4,6-8,10,16H,5,9,11-15H2,1-2H3
InChIKeyBKIHVMKPPCHEBI-UHFFFAOYSA-N
XLogP3.66
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethoxyphenyl)-1-[4-(2-sulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 108536579
1-[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108544807
3-(3,4-dimethoxyphenyl)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547876
1-[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 108533985
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one
CID 110806425
3-(3,4-dimethoxyphenyl)-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 38462463
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 39711237
N-[1-(2-chlorobenzoyl)piperidin-4-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 108556459
3-(4-chlorophenyl)-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108543806
1-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 108547888
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one (CID 108545277) is 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCCN(C(=O)c3ccccc3Cl)CC2)cc1OC.
What is the InChIKey of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
The InChIKey is BKIHVMKPPCHEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-29-20-10-8-17(16-21(20)30-2)9-11-22(27)25-12-5-13-26(15-14-25)23(28)18-6-3-4-7-19(18)24/h3-4,6-8,10,16H,5,9,11-15H2,1-2H3.
What are the key properties of 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one?
1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one has a molecular weight of 430.93 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorobenzoyl)-1,4-diazepan-1-yl]-3-(3,4-dimethoxyphenyl)propan-1-one is sourced from PubChem (CID 108545277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).