[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone

C25H27N3O4 — CID 108543796

IUPAC[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1OC
InChIInChI=1S/C25H27N3O4/c1-31-22-11-8-20(18-23(22)32-2)25(30)28-15-5-14-27(16-17-28)24(29)19-6-9-21(10-7-19)26-12-3-4-13-26/h3-4,6-13,18H,5,14-17H2,1-2H3
InChIKeyYDQYCUMWQOFBNR-UHFFFAOYSA-N
MW433.51 g/mol
LogP3.48
Rot. Bonds5

About [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone

[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone (PubChem CID 108543796) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
PubChem CID108543796
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Name[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1OC
InChIInChI=1S/C25H27N3O4/c1-31-22-11-8-20(18-23(22)32-2)25(30)28-15-5-14-27(16-17-28)24(29)19-6-9-21(10-7-19)26-12-3-4-13-26/h3-4,6-13,18H,5,14-17H2,1-2H3
InChIKeyYDQYCUMWQOFBNR-UHFFFAOYSA-N
XLogP3.48
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 33003765
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108546179
[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108533978
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 110347050
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
piperidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 1472874
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone
CID 47085264
N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108547121

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone (CID 108543796) is [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone is COc1ccc(C(=O)N2CCCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1OC.
What is the InChIKey of [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The InChIKey is YDQYCUMWQOFBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-31-22-11-8-20(18-23(22)32-2)25(30)28-15-5-14-27(16-17-28)24(29)19-6-9-21(10-7-19)26-12-3-4-13-26/h3-4,6-13,18H,5,14-17H2,1-2H3.
What are the key properties of [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone has a molecular weight of 433.51 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 108543796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).