1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone

C16H23FN2O — CID 81380441

IUPAC1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone
SMILESC[C@@H](NCC(=O)N1CCCCCC1)c1ccccc1F
InChIInChI=1S/C16H23FN2O/c1-13(14-8-4-5-9-15(14)17)18-12-16(20)19-10-6-2-3-7-11-19/h4-5,8-9,13,18H,2-3,6-7,10-12H2,1H3/t13-/m1/s1
InChIKeyKPRDSLHIWWBFQG-CYBMUJFWSA-N
MW278.37 g/mol
LogP2.88
Rot. Bonds4

About 1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone

1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone (PubChem CID 81380441) has the molecular formula C16H23FN2O and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone
PubChem CID81380441
Molecular FormulaC16H23FN2O
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone
SMILESC[C@@H](NCC(=O)N1CCCCCC1)c1ccccc1F
InChIInChI=1S/C16H23FN2O/c1-13(14-8-4-5-9-15(14)17)18-12-16(20)19-10-6-2-3-7-11-19/h4-5,8-9,13,18H,2-3,6-7,10-12H2,1H3/t13-/m1/s1
InChIKeyKPRDSLHIWWBFQG-CYBMUJFWSA-N
XLogP2.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-1-morpholin-4-ylethanone
CID 81379809
1-(azepan-1-yl)-2-[1-(2-chlorophenyl)ethylamino]ethanone
CID 60674362
2-[1-(2,4-difluorophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115573568
2-[[(1S)-1-(2-methylphenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81375206
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-1-pyrrolidin-1-ylethanone
CID 81378766
2-[[(1R)-1-phenylethyl]amino]-1-piperidin-1-ylethanone
CID 28564943
3-[1-(2,3-difluorophenyl)ethylamino]-1-piperidin-1-ylpropan-1-one
CID 103915795
2-[1-(2-nitrophenyl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 115663609
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81347710
2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 16770602
1-(azepan-1-yl)-2-[[(1S)-1-(3-fluorophenyl)ethyl]amino]ethanone
CID 81364854
2-[[(1R)-1-(3-fluorophenyl)ethyl]amino]-1-piperidin-1-ylethanone
CID 81365567

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone (CID 81380441) is 1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone is C[C@@H](NCC(=O)N1CCCCCC1)c1ccccc1F.
What is the InChIKey of 1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone?
The InChIKey is KPRDSLHIWWBFQG-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23FN2O/c1-13(14-8-4-5-9-15(14)17)18-12-16(20)19-10-6-2-3-7-11-19/h4-5,8-9,13,18H,2-3,6-7,10-12H2,1H3/t13-/m1/s1.
What are the key properties of 1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone?
1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone has a molecular weight of 278.37 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[[(1R)-1-(2-fluorophenyl)ethyl]amino]ethanone is sourced from PubChem (CID 81380441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).