[2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone

C26H23BrN2O3 — CID 36616294

IUPAC[2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)c1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C26H23BrN2O3/c27-21-13-11-19(12-14-21)24(30)22-9-4-5-10-23(22)26(32)29-16-6-15-28(17-18-29)25(31)20-7-2-1-3-8-20/h1-5,7-14H,6,15-18H2
InChIKeyDHPQFYQHSXAIMH-UHFFFAOYSA-N
MW491.39 g/mol
LogP4.67
Rot. Bonds4

About [2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone

[2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone (PubChem CID 36616294) has the molecular formula C26H23BrN2O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is [2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone.

Molecular Properties

Compound Name[2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone
PubChem CID36616294
Molecular FormulaC26H23BrN2O3
Molecular Weight491.39 g/mol
Exact Mass490.09
IUPAC Name[2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone
SMILESO=C(c1ccc(Br)cc1)c1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C26H23BrN2O3/c27-21-13-11-19(12-14-21)24(30)22-9-4-5-10-23(22)26(32)29-16-6-15-28(17-18-29)25(31)20-7-2-1-3-8-20/h1-5,7-14H,6,15-18H2
InChIKeyDHPQFYQHSXAIMH-UHFFFAOYSA-N
XLogP4.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.39
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 38460982
(4-bromophenyl)-[2-(thiomorpholine-4-carbonyl)phenyl]methanone
CID 55868160
(4-bromophenyl)-[2-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]methanone
CID 78842568
phenyl-[2-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]phenyl]methanone
CID 38031441
(4-bromophenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365249
[2-(3-aminopyrrolidine-1-carbonyl)phenyl]-(4-bromophenyl)methanone
CID 126776764
(4-chlorophenyl)-[2-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]methanone
CID 78842575
1-[2-(4-bromobenzoyl)benzoyl]-N,N-dimethylpiperidine-4-carboxamide
CID 47020581
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
phenyl-[2-(piperazine-1-carbonyl)phenyl]methanone;hydrochloride
CID 138999143
2-[4-[2-(4-bromobenzoyl)benzoyl]piperazin-1-yl]-N-propylacetamide
CID 36918078
1-[4-(4-bromobenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543649

Frequently Asked Questions

What is the IUPAC name of [2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone?
The IUPAC name of [2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone (CID 36616294) is [2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone.
What is the SMILES notation for [2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone?
The canonical SMILES for [2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone is O=C(c1ccc(Br)cc1)c1ccccc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of [2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone?
The InChIKey is DHPQFYQHSXAIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O3/c27-21-13-11-19(12-14-21)24(30)22-9-4-5-10-23(22)26(32)29-16-6-15-28(17-18-29)25(31)20-7-2-1-3-8-20/h1-5,7-14H,6,15-18H2.
What are the key properties of [2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone?
[2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone has a molecular weight of 491.39 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone is sourced from PubChem (CID 36616294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).