(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol

C23H19FN2O3S — CID 54212238

IUPAC(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1c2cc(OCc3ccc4cc(F)ccc4n3)ccc2OC[C@@H]1Cc1nccs1
InChIInChI=1S/C23H19FN2O3S/c24-16-2-5-20-14(9-16)1-3-17(26-20)13-28-18-4-6-21-19(11-18)23(27)15(12-29-21)10-22-25-7-8-30-22/h1-9,11,15,23,27H,10,12-13H2/t15-,23+/m0/s1
InChIKeyPWSPOBIXXSMLQL-NPMXOYFQSA-N
MW422.48 g/mol
LogP4.69
Rot. Bonds5

About (3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol

(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol (PubChem CID 54212238) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is (3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol.

Molecular Properties

Compound Name(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
PubChem CID54212238
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC Name(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol
SMILESO[C@H]1c2cc(OCc3ccc4cc(F)ccc4n3)ccc2OC[C@@H]1Cc1nccs1
InChIInChI=1S/C23H19FN2O3S/c24-16-2-5-20-14(9-16)1-3-17(26-20)13-28-18-4-6-21-19(11-18)23(27)15(12-29-21)10-22-25-7-8-30-22/h1-9,11,15,23,27H,10,12-13H2/t15-,23+/m0/s1
InChIKeyPWSPOBIXXSMLQL-NPMXOYFQSA-N
XLogP4.69
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The IUPAC name of (3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol (CID 54212238) is (3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol.
What is the SMILES notation for (3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The canonical SMILES for (3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol is O[C@H]1c2cc(OCc3ccc4cc(F)ccc4n3)ccc2OC[C@@H]1Cc1nccs1.
What is the InChIKey of (3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
The InChIKey is PWSPOBIXXSMLQL-NPMXOYFQSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c24-16-2-5-20-14(9-16)1-3-17(26-20)13-28-18-4-6-21-19(11-18)23(27)15(12-29-21)10-22-25-7-8-30-22/h1-9,11,15,23,27H,10,12-13H2/t15-,23+/m0/s1.
What are the key properties of (3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol?
(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol has a molecular weight of 422.48 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-chromen-4-ol is sourced from PubChem (CID 54212238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).