(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone

C21H22Cl2N2O4 — CID 108543906

IUPAC(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H22Cl2N2O4/c1-28-17-5-3-6-18(29-2)19(17)21(27)25-10-4-9-24(11-12-25)20(26)14-7-8-15(22)16(23)13-14/h3,5-8,13H,4,9-12H2,1-2H3
InChIKeyIWTBWQIRUITZNV-UHFFFAOYSA-N
MW437.32 g/mol
LogP4.00
Rot. Bonds4

About (3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone

(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone (PubChem CID 108543906) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
PubChem CID108543906
Molecular FormulaC21H22Cl2N2O4
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC Name(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H22Cl2N2O4/c1-28-17-5-3-6-18(29-2)19(17)21(27)25-10-4-9-24(11-12-25)20(26)14-7-8-15(22)16(23)13-14/h3,5-8,13H,4,9-12H2,1-2H3
InChIKeyIWTBWQIRUITZNV-UHFFFAOYSA-N
XLogP4.00
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-(3-methoxyphenyl)methanone
CID 108543910
(3-bromophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108544504
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 108544554
[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trihydroxyphenyl)methanone
CID 108544510
(3,4-dichlorophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 17163669
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
(3,4-dichlorophenyl)-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]methanone
CID 113077951
1-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]ethanone
CID 78783392
(3,4-dichlorophenyl)-[4-(3-methylbenzoyl)piperazin-1-yl]methanone
CID 39565886
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796836
(3,4-dichlorophenyl)-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543920
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 108544165

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone (CID 108543906) is (3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone is COc1cccc(OC)c1C(=O)N1CCCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is IWTBWQIRUITZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c1-28-17-5-3-6-18(29-2)19(17)21(27)25-10-4-9-24(11-12-25)20(26)14-7-8-15(22)16(23)13-14/h3,5-8,13H,4,9-12H2,1-2H3.
What are the key properties of (3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone?
(3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 437.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 108543906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).