[4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

C20H20BrFN2O3 — CID 78849945

IUPAC[4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C20H20BrFN2O3/c1-27-14-7-8-17(21)16(13-14)20(26)24-10-4-9-23(11-12-24)19(25)15-5-2-3-6-18(15)22/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyJJQKJYOAQQRGIG-UHFFFAOYSA-N
MW435.29 g/mol
LogP3.59
Rot. Bonds3

About [4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone

[4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (PubChem CID 78849945) has the molecular formula C20H20BrFN2O3 and a molecular weight of 435.29 g/mol. Its IUPAC name is [4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
PubChem CID78849945
Molecular FormulaC20H20BrFN2O3
Molecular Weight435.29 g/mol
Exact Mass434.06
IUPAC Name[4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)c1
InChIInChI=1S/C20H20BrFN2O3/c1-27-14-7-8-17(21)16(13-14)20(26)24-10-4-9-23(11-12-24)19(25)15-5-2-3-6-18(15)22/h2-3,5-8,13H,4,9-12H2,1H3
InChIKeyJJQKJYOAQQRGIG-UHFFFAOYSA-N
XLogP3.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone 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

[4-(2-fluorobenzoyl)piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 776701
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 113077801
(4-bromo-2-fluorophenyl)-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 78850149
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
4-(2-bromo-5-methoxybenzoyl)piperazine-1-sulfonamide
CID 61040729
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 78898732
2-amino-1-[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]ethanone;hydrochloride
CID 66953172
[4-(2-bromo-5-methoxybenzoyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 33185375
(2-bromo-5-methoxyphenyl)-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]methanone
CID 122151894
(2-bromo-5-methoxyphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4807090
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-[2-(methoxymethyl)phenyl]methanone
CID 78861722

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone (CID 78849945) is [4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is COc1ccc(Br)c(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)c1.
What is the InChIKey of [4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is JJQKJYOAQQRGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrFN2O3/c1-27-14-7-8-17(21)16(13-14)20(26)24-10-4-9-23(11-12-24)19(25)15-5-2-3-6-18(15)22/h2-3,5-8,13H,4,9-12H2,1H3.
What are the key properties of [4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone?
[4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 435.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromo-5-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 78849945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).