1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

C16H21FN2O2 — CID 115745793

IUPAC1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc(F)cc2C)CC1
InChIInChI=1S/C16H21FN2O2/c1-3-15(20)18-7-4-8-19(10-9-18)16(21)14-6-5-13(17)11-12(14)2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyULALHKMDTZEPNG-UHFFFAOYSA-N
MW292.35 g/mol
LogP2.22
Rot. Bonds2

About 1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 115745793) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID115745793
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(C(=O)c2ccc(F)cc2C)CC1
InChIInChI=1S/C16H21FN2O2/c1-3-15(20)18-7-4-8-19(10-9-18)16(21)14-6-5-13(17)11-12(14)2/h5-6,11H,3-4,7-10H2,1-2H3
InChIKeyULALHKMDTZEPNG-UHFFFAOYSA-N
XLogP2.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

azetidin-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 130163592
azepan-1-yl-(4-fluoro-2-methylphenyl)methanone
CID 112702240
1-[4-(2,4,5-trimethylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110805793
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
1-[4-(5-bromo-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 65309805
(3,3-diethylpyrrolidin-1-yl)-(4-fluoro-2-methylphenyl)methanone
CID 112702471
(4-fluoro-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 115745976
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
1-[4-(3-bromo-4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 103706987
ethyl 4-(2,4-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808960
(4-fluoro-2-methylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 112706029
3-(4-fluorophenyl)-1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798237

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 115745793) is 1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(C(=O)c2ccc(F)cc2C)CC1.
What is the InChIKey of 1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ULALHKMDTZEPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-3-15(20)18-7-4-8-19(10-9-18)16(21)14-6-5-13(17)11-12(14)2/h5-6,11H,3-4,7-10H2,1-2H3.
What are the key properties of 1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 292.35 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-2-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 115745793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).