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

C23H27F2N5O3 — CID 137434314

IUPAC(3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine
SMILESCOc1cc(F)c2nc(N3CC[C@@H](N[C@H]4CCOC4)[C@@H](F)C3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C23H27F2N5O3/c1-12-16-8-15(31-3)9-17(24)21(16)28-22(20(12)23-26-13(2)29-33-23)30-6-4-19(18(25)10-30)27-14-5-7-32-11-14/h8-9,14,18-19,27H,4-7,10-11H2,1-3H3/t14-,18-,19+/m0/s1
InChIKeyHZDQXKMCSGKWFZ-ZOCIIQOWSA-N
MW459.50 g/mol
LogP3.34
Rot. Bonds5

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

(3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine (PubChem CID 137434314) has the molecular formula C23H27F2N5O3 and a molecular weight of 459.50 g/mol. Its IUPAC name is (3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine
PubChem CID137434314
Molecular FormulaC23H27F2N5O3
Molecular Weight459.50 g/mol
Exact Mass459.21
IUPAC Name(3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine
SMILESCOc1cc(F)c2nc(N3CC[C@@H](N[C@H]4CCOC4)[C@@H](F)C3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C23H27F2N5O3/c1-12-16-8-15(31-3)9-17(24)21(16)28-22(20(12)23-26-13(2)29-33-23)30-6-4-19(18(25)10-30)27-14-5-7-32-11-14/h8-9,14,18-19,27H,4-7,10-11H2,1-3H3/t14-,18-,19+/m0/s1
InChIKeyHZDQXKMCSGKWFZ-ZOCIIQOWSA-N
XLogP3.34
TPSA85.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine?
The IUPAC name of (3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine (CID 137434314) is (3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine.
What is the SMILES notation for (3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine?
The canonical SMILES for (3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine is COc1cc(F)c2nc(N3CC[C@@H](N[C@H]4CCOC4)[C@@H](F)C3)c(-c3nc(C)no3)c(C)c2c1.
What is the InChIKey of (3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine?
The InChIKey is HZDQXKMCSGKWFZ-ZOCIIQOWSA-N. The full InChI is InChI=1S/C23H27F2N5O3/c1-12-16-8-15(31-3)9-17(24)21(16)28-22(20(12)23-26-13(2)29-33-23)30-6-4-19(18(25)10-30)27-14-5-7-32-11-14/h8-9,14,18-19,27H,4-7,10-11H2,1-3H3/t14-,18-,19+/m0/s1.
What are the key properties of (3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine?
(3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine has a molecular weight of 459.50 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-fluoro-1-[8-fluoro-6-methoxy-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-[(3S)-oxolan-3-yl]piperidin-4-amine is sourced from PubChem (CID 137434314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).