(4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine

C20H29FN4O — CID 129330743

IUPAC(4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
SMILESCCN(Cc1noc(C)n1)[C@H]1CCCN(CCc2ccccc2F)CC1
InChIInChI=1S/C20H29FN4O/c1-3-25(15-20-22-16(2)26-23-20)18-8-6-12-24(14-11-18)13-10-17-7-4-5-9-19(17)21/h4-5,7,9,18H,3,6,8,10-15H2,1-2H3/t18-/m0/s1
InChIKeyBDJGFGOGZXXFGX-SFHVURJKSA-N
MW360.48 g/mol
LogP3.44
Rot. Bonds7

About (4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine

(4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine (PubChem CID 129330743) has the molecular formula C20H29FN4O and a molecular weight of 360.48 g/mol. Its IUPAC name is (4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine.

Molecular Properties

Compound Name(4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
PubChem CID129330743
Molecular FormulaC20H29FN4O
Molecular Weight360.48 g/mol
Exact Mass360.23
IUPAC Name(4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
SMILESCCN(Cc1noc(C)n1)[C@H]1CCCN(CCc2ccccc2F)CC1
InChIInChI=1S/C20H29FN4O/c1-3-25(15-20-22-16(2)26-23-20)18-8-6-12-24(14-11-18)13-10-17-7-4-5-9-19(17)21/h4-5,7,9,18H,3,6,8,10-15H2,1-2H3/t18-/m0/s1
InChIKeyBDJGFGOGZXXFGX-SFHVURJKSA-N
XLogP3.44
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 128998581
(4S)-N-[(4-aminopyrimidin-2-yl)methyl]-1-[2-(2-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 129344227
(4R)-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1,3-thiazol-5-ylmethyl)azepan-4-amine
CID 129339399
(4S)-1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129343039
1-[4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-(1-methylpyrazol-3-yl)ethanone
CID 128998516
(4S)-1-(1H-indazol-7-ylmethyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 129344375
N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 63636269
1-(2-amino-2-methylpropyl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine
CID 120857603
2-[(1R)-cyclopent-2-en-1-yl]-1-[(4S)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]ethanone
CID 129334809
4-fluoro-3-[[methyl-[(3R)-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-yl]amino]methyl]benzonitrile
CID 95606335
2-[(1S)-cyclopent-2-en-1-yl]-1-[(4S)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]ethanone
CID 129334808
(2S)-1-[(4R)-4-[ethyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]azepan-1-yl]-2-methylsulfanylbutan-1-one
CID 129337516

Frequently Asked Questions

What is the IUPAC name of (4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The IUPAC name of (4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine (CID 129330743) is (4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine.
What is the SMILES notation for (4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The canonical SMILES for (4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine is CCN(Cc1noc(C)n1)[C@H]1CCCN(CCc2ccccc2F)CC1.
What is the InChIKey of (4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
The InChIKey is BDJGFGOGZXXFGX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H29FN4O/c1-3-25(15-20-22-16(2)26-23-20)18-8-6-12-24(14-11-18)13-10-17-7-4-5-9-19(17)21/h4-5,7,9,18H,3,6,8,10-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine?
(4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine has a molecular weight of 360.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-ethyl-1-[2-(2-fluorophenyl)ethyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]azepan-4-amine is sourced from PubChem (CID 129330743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).