1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one

C14H18F2N2O — CID 83925366

IUPAC1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
SMILESO=C(CCc1c(F)cccc1F)N1CCCNCC1
InChIInChI=1S/C14H18F2N2O/c15-12-3-1-4-13(16)11(12)5-6-14(19)18-9-2-7-17-8-10-18/h1,3-4,17H,2,5-10H2
InChIKeyBKOJSJKPSQDPNS-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.72
Rot. Bonds3

About 1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one

1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one (PubChem CID 83925366) has the molecular formula C14H18F2N2O and a molecular weight of 268.31 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
PubChem CID83925366
Molecular FormulaC14H18F2N2O
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Name1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
SMILESO=C(CCc1c(F)cccc1F)N1CCCNCC1
InChIInChI=1S/C14H18F2N2O/c15-12-3-1-4-13(16)11(12)5-6-14(19)18-9-2-7-17-8-10-18/h1,3-4,17H,2,5-10H2
InChIKeyBKOJSJKPSQDPNS-UHFFFAOYSA-N
XLogP1.72
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2,3-difluorophenyl)-1-piperazin-1-ylpropan-1-one
CID 83925483
3-(2,6-dimethylphenyl)-1-piperazin-1-ylpropan-1-one
CID 110833337
1-(1,4-diazepan-1-yl)-4-(4-fluorophenyl)butan-1-one
CID 82091540
3-(3-aminophenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 115341158
3-(2,6-difluorophenyl)-1-[4-[(1R,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759452
3-(2,6-difluorophenyl)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95759453
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
CID 119417749
3-[cyclopentyl-[(2,6-difluorophenyl)methyl]amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981560
3-[(2,6-difluorophenyl)methyl-ethylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120981439
2-(2,6-difluorophenoxy)-1-piperazin-1-ylethanone
CID 81268372
2-(2,3-difluorophenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402946
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one?
The IUPAC name of 1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one (CID 83925366) is 1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one is O=C(CCc1c(F)cccc1F)N1CCCNCC1.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one?
The InChIKey is BKOJSJKPSQDPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O/c15-12-3-1-4-13(16)11(12)5-6-14(19)18-9-2-7-17-8-10-18/h1,3-4,17H,2,5-10H2.
What are the key properties of 1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one?
1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one has a molecular weight of 268.31 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one is sourced from PubChem (CID 83925366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).