[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone

C24H24ClN3O3 — CID 108546179

IUPAC[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C24H24ClN3O3/c1-31-22-10-7-19(25)17-21(22)24(30)28-14-4-13-27(15-16-28)23(29)18-5-8-20(9-6-18)26-11-2-3-12-26/h2-3,5-12,17H,4,13-16H2,1H3
InChIKeyMPUVGJASQOTTQY-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.13
Rot. Bonds4

About [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone

[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone (PubChem CID 108546179) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
PubChem CID108546179
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C24H24ClN3O3/c1-31-22-10-7-19(25)17-21(22)24(30)28-14-4-13-27(15-16-28)23(29)18-5-8-20(9-6-18)26-11-2-3-12-26/h2-3,5-12,17H,4,13-16H2,1H3
InChIKeyMPUVGJASQOTTQY-UHFFFAOYSA-N
XLogP4.13
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone with MolForge

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Related Compounds

[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108543796
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
5-chloro-2-methoxy-N-[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]benzamide
CID 108552258
N-[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-4-pyrrol-1-ylbenzamide
CID 108554801
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 33003765
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 33000048
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 108535373
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
CID 108546172
(4-chlorophenyl)-[4-(2-methoxy-5-methylbenzoyl)piperazin-1-yl]methanone
CID 110802853
1-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 2524336

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The IUPAC name of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone (CID 108546179) is [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone.
What is the SMILES notation for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The canonical SMILES for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone is COc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
The InChIKey is MPUVGJASQOTTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-31-22-10-7-19(25)17-21(22)24(30)28-14-4-13-27(15-16-28)23(29)18-5-8-20(9-6-18)26-11-2-3-12-26/h2-3,5-12,17H,4,13-16H2,1H3.
What are the key properties of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone?
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone has a molecular weight of 437.93 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone is sourced from PubChem (CID 108546179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).