N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide

C22H24FN3O3 — CID 78875548

IUPACN-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)ccc1C
InChIInChI=1S/C22H24FN3O3/c1-15-8-9-17(14-20(15)24-16(2)27)21(28)25-10-5-11-26(13-12-25)22(29)18-6-3-4-7-19(18)23/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,24,27)
InChIKeyJMBCQFZHLKEQBD-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.08
Rot. Bonds3

About N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide

N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide (PubChem CID 78875548) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
PubChem CID78875548
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC NameN-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
SMILESCC(=O)Nc1cc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)ccc1C
InChIInChI=1S/C22H24FN3O3/c1-15-8-9-17(14-20(15)24-16(2)27)21(28)25-10-5-11-26(13-12-25)22(29)18-6-3-4-7-19(18)23/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,24,27)
InChIKeyJMBCQFZHLKEQBD-UHFFFAOYSA-N
XLogP3.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,4-dimethylphenyl)-[4-(2-fluorobenzoyl)piperazin-1-yl]methanone
CID 110365044
N-[[4-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]methyl]acetamide
CID 78850069
methyl 4-(2-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798338
N-[5-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide
CID 87034454
2-fluoro-N-[2-methyl-5-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 56543165
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
1-(3,4-dimethylphenyl)-4-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]butane-1,4-dione
CID 78850097
2-fluoro-N-[2-methyl-5-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]phenyl]benzamide
CID 39290700
3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119259430
[4-(4,5-dimethylthiophene-2-carbonyl)-1,4-diazepan-1-yl]-(2-fluorophenyl)methanone
CID 78850364
[4-(2-fluorobenzoyl)piperazin-1-yl]-phenylmethanone
CID 776715
(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816500

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide?
The IUPAC name of N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide (CID 78875548) is N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide.
What is the SMILES notation for N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide?
The canonical SMILES for N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide is CC(=O)Nc1cc(C(=O)N2CCCN(C(=O)c3ccccc3F)CC2)ccc1C.
What is the InChIKey of N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide?
The InChIKey is JMBCQFZHLKEQBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-15-8-9-17(14-20(15)24-16(2)27)21(28)25-10-5-11-26(13-12-25)22(29)18-6-3-4-7-19(18)23/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,24,27).
What are the key properties of N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide?
N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide has a molecular weight of 397.45 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]-2-methylphenyl]acetamide is sourced from PubChem (CID 78875548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).