1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine

C25H32FN5O3 — CID 137434369

IUPAC1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine
SMILESCCOc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H32FN5O3/c1-4-33-19-12-20-15(2)22(25-27-16(3)30-34-25)24(29-23(20)21(26)13-19)31-9-7-17(8-10-31)28-18-6-5-11-32-14-18/h12-13,17-18,28H,4-11,14H2,1-3H3/t18-/m1/s1
InChIKeyYWSCLVWOUMIISG-GOSISDBHSA-N
MW469.56 g/mol
LogP4.18
Rot. Bonds6

About 1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine

1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine (PubChem CID 137434369) has the molecular formula C25H32FN5O3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine
PubChem CID137434369
Molecular FormulaC25H32FN5O3
Molecular Weight469.56 g/mol
Exact Mass469.25
IUPAC Name1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine
SMILESCCOc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H32FN5O3/c1-4-33-19-12-20-15(2)22(25-27-16(3)30-34-25)24(29-23(20)21(26)13-19)31-9-7-17(8-10-31)28-18-6-5-11-32-14-18/h12-13,17-18,28H,4-11,14H2,1-3H3/t18-/m1/s1
InChIKeyYWSCLVWOUMIISG-GOSISDBHSA-N
XLogP4.18
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine?
The IUPAC name of 1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine (CID 137434369) is 1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine.
What is the SMILES notation for 1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine?
The canonical SMILES for 1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine is CCOc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1.
What is the InChIKey of 1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine?
The InChIKey is YWSCLVWOUMIISG-GOSISDBHSA-N. The full InChI is InChI=1S/C25H32FN5O3/c1-4-33-19-12-20-15(2)22(25-27-16(3)30-34-25)24(29-23(20)21(26)13-19)31-9-7-17(8-10-31)28-18-6-5-11-32-14-18/h12-13,17-18,28H,4-11,14H2,1-3H3/t18-/m1/s1.
What are the key properties of 1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine?
1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine has a molecular weight of 469.56 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-ethoxy-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine is sourced from PubChem (CID 137434369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).