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

C25H25F3N2O3 — CID 24784408

IUPAC(1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol
SMILESOC[C@@](O)(c1ccnc2ccc(F)cc12)C1CC[C@@H](NC/C=C/c2cc(F)ccc2F)CO1
InChIInChI=1S/C25H25F3N2O3/c26-17-3-6-22(28)16(12-17)2-1-10-29-19-5-8-24(33-14-19)25(32,15-31)21-9-11-30-23-7-4-18(27)13-20(21)23/h1-4,6-7,9,11-13,19,24,29,31-32H,5,8,10,14-15H2/b2-1+/t19-,24?,25-/m1/s1
InChIKeyVMECOMNQTWUSMH-HYCOQHKPSA-N
MW458.48 g/mol
LogP3.68
Rot. Bonds7

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

(1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol (PubChem CID 24784408) has the molecular formula C25H25F3N2O3 and a molecular weight of 458.48 g/mol. Its IUPAC name is (1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol
PubChem CID24784408
Molecular FormulaC25H25F3N2O3
Molecular Weight458.48 g/mol
Exact Mass458.18
IUPAC Name(1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol
SMILESOC[C@@](O)(c1ccnc2ccc(F)cc12)C1CC[C@@H](NC/C=C/c2cc(F)ccc2F)CO1
InChIInChI=1S/C25H25F3N2O3/c26-17-3-6-22(28)16(12-17)2-1-10-29-19-5-8-24(33-14-19)25(32,15-31)21-9-11-30-23-7-4-18(27)13-20(21)23/h1-4,6-7,9,11-13,19,24,29,31-32H,5,8,10,14-15H2/b2-1+/t19-,24?,25-/m1/s1
InChIKeyVMECOMNQTWUSMH-HYCOQHKPSA-N
XLogP3.68
TPSA74.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol with MolForge

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Related Compounds

(3R,6S)-6-[1-amino-2-(6-fluoroquinolin-4-yl)ethyl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]oxan-3-amine
CID 67365004
(2S)-3-[(2R,3R,6R)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-fluoroquinolin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67996907
5-[3-(2,5-difluorophenyl)prop-2-enylamino]-N-(6-methoxy-1,5-naphthyridin-4-yl)piperidine-2-carboxamide
CID 69077283
2-[4-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]piperidin-1-yl]-1-(3-methylquinolin-5-yl)ethanol;ethane
CID 143437153
N-[4-(2,5-difluorophenyl)but-3-enyl]cyclopropanamine
CID 79590863
2-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]ethanol
CID 141136392
tert-butyl N-[2-[4-[3-(2,5-difluorophenyl)prop-2-enylamino]cyclohexyl]-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]carbamate
CID 67443195
2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride
CID 69184699
(2R)-3-[(2R,3R,6S)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995599
(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[(1S)-1-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]oxan-2-yl]propane-1,2-diol
CID 67995789
(1S)-2-[(2S,5R,6S)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-(hydroxymethyl)oxan-2-yl]-1-(3-fluoro-6-methoxyquinolin-4-yl)ethanol
CID 24783377
(2S)-3-[(2R,3R,6S)-3-[3-(2,5-difluorophenyl)prop-2-enylamino]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-2-yl]propane-1,2-diol
CID 67996382

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol?
The IUPAC name of (1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol (CID 24784408) is (1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol is OC[C@@](O)(c1ccnc2ccc(F)cc12)C1CC[C@@H](NC/C=C/c2cc(F)ccc2F)CO1.
What is the InChIKey of (1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol?
The InChIKey is VMECOMNQTWUSMH-HYCOQHKPSA-N. The full InChI is InChI=1S/C25H25F3N2O3/c26-17-3-6-22(28)16(12-17)2-1-10-29-19-5-8-24(33-14-19)25(32,15-31)21-9-11-30-23-7-4-18(27)13-20(21)23/h1-4,6-7,9,11-13,19,24,29,31-32H,5,8,10,14-15H2/b2-1+/t19-,24?,25-/m1/s1.
What are the key properties of (1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol?
(1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol has a molecular weight of 458.48 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(5R)-5-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]oxan-2-yl]-1-(6-fluoroquinolin-4-yl)ethane-1,2-diol is sourced from PubChem (CID 24784408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).