(3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine

C25H26F3N3O — CID 25133346

IUPAC(3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine
SMILESN[C@@H](Cc1ccnc2ccc(F)cc12)[C@@H]1CC[C@@H](NC/C=C/c2cc(F)ccc2F)CO1
InChIInChI=1S/C25H26F3N3O/c26-18-3-6-22(28)17(12-18)2-1-10-30-20-5-8-25(32-15-20)23(29)13-16-9-11-31-24-7-4-19(27)14-21(16)24/h1-4,6-7,9,11-12,14,20,23,25,30H,5,8,10,13,15,29H2/b2-1+/t20-,23+,25+/m1/s1
InChIKeyHBTCZLXECDZMLG-BPAIJUCLSA-N
MW441.50 g/mol
LogP4.37
Rot. Bonds7

About (3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine

(3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine (PubChem CID 25133346) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is (3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine.

Molecular Properties

Compound Name(3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine
PubChem CID25133346
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name(3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine
SMILESN[C@@H](Cc1ccnc2ccc(F)cc12)[C@@H]1CC[C@@H](NC/C=C/c2cc(F)ccc2F)CO1
InChIInChI=1S/C25H26F3N3O/c26-18-3-6-22(28)17(12-18)2-1-10-30-20-5-8-25(32-15-20)23(29)13-16-9-11-31-24-7-4-19(27)14-21(16)24/h1-4,6-7,9,11-12,14,20,23,25,30H,5,8,10,13,15,29H2/b2-1+/t20-,23+,25+/m1/s1
InChIKeyHBTCZLXECDZMLG-BPAIJUCLSA-N
XLogP4.37
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine?
The IUPAC name of (3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine (CID 25133346) is (3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine.
What is the SMILES notation for (3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine?
The canonical SMILES for (3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine is N[C@@H](Cc1ccnc2ccc(F)cc12)[C@@H]1CC[C@@H](NC/C=C/c2cc(F)ccc2F)CO1.
What is the InChIKey of (3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine?
The InChIKey is HBTCZLXECDZMLG-BPAIJUCLSA-N. The full InChI is InChI=1S/C25H26F3N3O/c26-18-3-6-22(28)17(12-18)2-1-10-30-20-5-8-25(32-15-20)23(29)13-16-9-11-31-24-7-4-19(27)14-21(16)24/h1-4,6-7,9,11-12,14,20,23,25,30H,5,8,10,13,15,29H2/b2-1+/t20-,23+,25+/m1/s1.
What are the key properties of (3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine?
(3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine has a molecular weight of 441.50 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(1S)-1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine is sourced from PubChem (CID 25133346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).