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

C23H27ClFN5O2 — CID 135329020

IUPAC1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
SMILESCc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(Cl)cc3c2C)n1
InChIInChI=1S/C23H27ClFN5O2/c1-13-18-11-15(24)12-19(25)21(18)28-22(20(13)23-26-14(2)29-32-23)30-7-3-16(4-8-30)27-17-5-9-31-10-6-17/h11-12,16-17,27H,3-10H2,1-2H3
InChIKeyKXBBFBUUSQFPJQ-UHFFFAOYSA-N
MW459.95 g/mol
LogP4.43
Rot. Bonds4

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

1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine (PubChem CID 135329020) has the molecular formula C23H27ClFN5O2 and a molecular weight of 459.95 g/mol. Its IUPAC name is 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine.

Molecular Properties

Compound Name1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
PubChem CID135329020
Molecular FormulaC23H27ClFN5O2
Molecular Weight459.95 g/mol
Exact Mass459.18
IUPAC Name1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine
SMILESCc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(Cl)cc3c2C)n1
InChIInChI=1S/C23H27ClFN5O2/c1-13-18-11-15(24)12-19(25)21(18)28-22(20(13)23-26-14(2)29-32-23)30-7-3-16(4-8-30)27-17-5-9-31-10-6-17/h11-12,16-17,27H,3-10H2,1-2H3
InChIKeyKXBBFBUUSQFPJQ-UHFFFAOYSA-N
XLogP4.43
TPSA76.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.95
LogP ≤ 54.43
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-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?
The IUPAC name of 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine (CID 135329020) is 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine.
What is the SMILES notation for 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?
The canonical SMILES for 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine is Cc1noc(-c2c(N3CCC(NC4CCOCC4)CC3)nc3c(F)cc(Cl)cc3c2C)n1.
What is the InChIKey of 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?
The InChIKey is KXBBFBUUSQFPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN5O2/c1-13-18-11-15(24)12-19(25)21(18)28-22(20(13)23-26-14(2)29-32-23)30-7-3-16(4-8-30)27-17-5-9-31-10-6-17/h11-12,16-17,27H,3-10H2,1-2H3.
What are the key properties of 1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine?
1-[6-chloro-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine has a molecular weight of 459.95 g/mol, XLogP of 4.43, 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-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine is sourced from PubChem (CID 135329020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).