1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone

C21H23FN2O2 — CID 110798390

IUPAC1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O2/c1-16-5-2-3-6-18(16)15-20(25)23-11-4-12-24(14-13-23)21(26)17-7-9-19(22)10-8-17/h2-3,5-10H,4,11-15H2,1H3
InChIKeyQSFFHJZZRSDXEI-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.05
Rot. Bonds3

About 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 110798390) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID110798390
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H23FN2O2/c1-16-5-2-3-6-18(16)15-20(25)23-11-4-12-24(14-13-23)21(26)17-7-9-19(22)10-8-17/h2-3,5-10H,4,11-15H2,1H3
InChIKeyQSFFHJZZRSDXEI-UHFFFAOYSA-N
XLogP3.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(3,4-difluorobenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 55586596
2-(2,5-dimethylphenyl)-1-[4-(4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110802397
N-[2-chloro-5-[4-[2-(2-methylphenyl)acetyl]piperazine-1-carbonyl]phenyl]-4-fluorobenzenesulfonamide
CID 167771210
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698
(4-fluorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4742848
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 38388235
(4-fluorophenyl)-[(3R)-3-(hydroxymethyl)-3-[(2-methylphenyl)methyl]piperidin-1-yl]methanone
CID 25278388
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544487
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
2-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 35371198
4-fluoro-N-[[(3S)-1-[2-(2-methylphenyl)acetyl]piperidin-3-yl]methyl]benzamide
CID 42286302
1-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 110818228

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone (CID 110798390) is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is QSFFHJZZRSDXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-16-5-2-3-6-18(16)15-20(25)23-11-4-12-24(14-13-23)21(26)17-7-9-19(22)10-8-17/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone?
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 354.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 110798390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).