[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone

C19H19BrN2O2 — CID 38460982

IUPAC[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C19H19BrN2O2/c20-17-10-5-4-9-16(17)19(24)22-12-6-11-21(13-14-22)18(23)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyZLUKDDTXSCLMIX-UHFFFAOYSA-N
MW387.28 g/mol
LogP3.44
Rot. Bonds2

About [4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone

[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone (PubChem CID 38460982) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is [4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
PubChem CID38460982
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1CCCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C19H19BrN2O2/c20-17-10-5-4-9-16(17)19(24)22-12-6-11-21(13-14-22)18(23)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2
InChIKeyZLUKDDTXSCLMIX-UHFFFAOYSA-N
XLogP3.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromophenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152970
[2-(4-benzoyl-1,4-diazepane-1-carbonyl)phenyl]-(4-bromophenyl)methanone
CID 36616294
3-[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543294
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
[1-(2-bromobenzoyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 36802255
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
1-[4-(2-bromobenzoyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110817935
1-[4-(2-bromobenzoyl)piperazin-1-yl]propan-1-one
CID 52867615
(2-bromophenyl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 1244172

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The IUPAC name of [4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone (CID 38460982) is [4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone.
What is the SMILES notation for [4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The canonical SMILES for [4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone is O=C(c1ccccc1)N1CCCN(C(=O)c2ccccc2Br)CC1.
What is the InChIKey of [4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
The InChIKey is ZLUKDDTXSCLMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c20-17-10-5-4-9-16(17)19(24)22-12-6-11-21(13-14-22)18(23)15-7-2-1-3-8-15/h1-5,7-10H,6,11-14H2.
What are the key properties of [4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone?
[4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone has a molecular weight of 387.28 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone is sourced from PubChem (CID 38460982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).