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

C22H25ClFN5O2 — CID 137434153

IUPAC1-[6-chloro-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine
SMILESCc1noc(-c2cc3cc(Cl)cc(F)c3nc2N2CCC(N[C@@H]3CCCOC3)CC2)n1
InChIInChI=1S/C22H25ClFN5O2/c1-13-25-22(31-28-13)18-10-14-9-15(23)11-19(24)20(14)27-21(18)29-6-4-16(5-7-29)26-17-3-2-8-30-12-17/h9-11,16-17,26H,2-8,12H2,1H3/t17-/m1/s1
InChIKeyPFQSJWPCCFYZQU-QGZVFWFLSA-N
MW445.93 g/mol
LogP4.12
Rot. Bonds4

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

1-[6-chloro-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine (PubChem CID 137434153) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 1-[6-chloro-8-fluoro-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-chloro-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine
PubChem CID137434153
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name1-[6-chloro-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine
SMILESCc1noc(-c2cc3cc(Cl)cc(F)c3nc2N2CCC(N[C@@H]3CCCOC3)CC2)n1
InChIInChI=1S/C22H25ClFN5O2/c1-13-25-22(31-28-13)18-10-14-9-15(23)11-19(24)20(14)27-21(18)29-6-4-16(5-7-29)26-17-3-2-8-30-12-17/h9-11,16-17,26H,2-8,12H2,1H3/t17-/m1/s1
InChIKeyPFQSJWPCCFYZQU-QGZVFWFLSA-N
XLogP4.12
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-8-fluoro-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-chloro-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine (CID 137434153) is 1-[6-chloro-8-fluoro-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-chloro-8-fluoro-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-chloro-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine is Cc1noc(-c2cc3cc(Cl)cc(F)c3nc2N2CCC(N[C@@H]3CCCOC3)CC2)n1.
What is the InChIKey of 1-[6-chloro-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine?
The InChIKey is PFQSJWPCCFYZQU-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25ClFN5O2/c1-13-25-22(31-28-13)18-10-14-9-15(23)11-19(24)20(14)27-21(18)29-6-4-16(5-7-29)26-17-3-2-8-30-12-17/h9-11,16-17,26H,2-8,12H2,1H3/t17-/m1/s1.
What are the key properties of 1-[6-chloro-8-fluoro-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3R)-oxan-3-yl]piperidin-4-amine?
1-[6-chloro-8-fluoro-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 445.93 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-8-fluoro-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 137434153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).