1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione

C24H27FN2O3 — CID 78850097

IUPAC1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1C
InChIInChI=1S/C24H27FN2O3/c1-17-8-9-19(16-18(17)2)22(28)10-11-23(29)26-12-5-13-27(15-14-26)24(30)20-6-3-4-7-21(20)25/h3-4,6-9,16H,5,10-15H2,1-2H3
InChIKeyXIZWOMCGXZZDIE-UHFFFAOYSA-N
MW410.49 g/mol
LogP3.78
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione

1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione (PubChem CID 78850097) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
PubChem CID78850097
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1C
InChIInChI=1S/C24H27FN2O3/c1-17-8-9-19(16-18(17)2)22(28)10-11-23(29)26-12-5-13-27(15-14-26)24(30)20-6-3-4-7-21(20)25/h3-4,6-9,16H,5,10-15H2,1-2H3
InChIKeyXIZWOMCGXZZDIE-UHFFFAOYSA-N
XLogP3.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione 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

1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butane-1,4-dione
CID 78849998
(3,4-dimethylphenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365044
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]pentane-1,4-dione
CID 108544199
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-4-[4-(2-methylpropyl)phenyl]butane-1,4-dione
CID 78873380
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108546084
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1-(3,4-dimethylphenyl)-4-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 87042241
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]hexan-1-one
CID 78850355
N-[3-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 78852451
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
1-(2-fluorophenyl)-4-[4-(3-methylbenzoyl)piperazin-1-yl]butane-1,4-dione
CID 110632664

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The IUPAC name of 1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione (CID 78850097) is 1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCCN(C(=O)c3ccccc3F)CC2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione?
The InChIKey is XIZWOMCGXZZDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-17-8-9-19(16-18(17)2)22(28)10-11-23(29)26-12-5-13-27(15-14-26)24(30)20-6-3-4-7-21(20)25/h3-4,6-9,16H,5,10-15H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione?
1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione has a molecular weight of 410.49 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione is sourced from PubChem (CID 78850097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).