1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one

C22H24F2N2O2 — CID 167757594

IUPAC1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one
SMILESCC(Cc1ccc(F)cc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24F2N2O2/c1-16(15-17-3-7-19(23)8-4-17)21(27)25-11-2-12-26(14-13-25)22(28)18-5-9-20(24)10-6-18/h3-10,16H,2,11-15H2,1H3
InChIKeyAGRSOICVGJORHG-UHFFFAOYSA-N
MW386.44 g/mol
LogP3.52
Rot. Bonds4

About 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one

1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one (PubChem CID 167757594) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one
PubChem CID167757594
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one
SMILESCC(Cc1ccc(F)cc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C22H24F2N2O2/c1-16(15-17-3-7-19(23)8-4-17)21(27)25-11-2-12-26(14-13-25)22(28)18-5-9-20(24)10-6-18/h3-10,16H,2,11-15H2,1H3
InChIKeyAGRSOICVGJORHG-UHFFFAOYSA-N
XLogP3.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
3-(4-fluorophenyl)-1-[4-(2-methoxybenzoyl)piperazin-1-yl]-2-methylpropan-1-one
CID 48855688
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 167920139
2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 167763720
2-methyl-1-piperidin-1-yl-3-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 20770261
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364
[4-(aminomethyl)phenyl]-[4-(4-fluorobenzoyl)piperazin-1-yl]methanone
CID 119281929
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
4-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120559897
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
3-(4-fluorophenyl)-2-methyl-1-[4-(2-phenoxyacetyl)piperazin-1-yl]propan-1-one
CID 110352181
3-(4-fluorophenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 48846750

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one (CID 167757594) is 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one is CC(Cc1ccc(F)cc1)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one?
The InChIKey is AGRSOICVGJORHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c1-16(15-17-3-7-19(23)8-4-17)21(27)25-11-2-12-26(14-13-25)22(28)18-5-9-20(24)10-6-18/h3-10,16H,2,11-15H2,1H3.
What are the key properties of 1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one?
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-(4-fluorophenyl)-2-methylpropan-1-one has a molecular weight of 386.44 g/mol, XLogP of 3.52, 4 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]-3-(4-fluorophenyl)-2-methylpropan-1-one is sourced from PubChem (CID 167757594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).