[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate

C30H29FN2O6 — CID 54492276

IUPAC[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
SMILESCOc1cccc(O[C@H]2COc3ccc(OCc4ccc5cc(F)ccc5n4)cc3[C@H]2OC(=O)CN(C)C)c1
InChIInChI=1S/C30H29FN2O6/c1-33(2)16-29(34)39-30-25-15-23(36-17-21-9-7-19-13-20(31)8-11-26(19)32-21)10-12-27(25)37-18-28(30)38-24-6-4-5-22(14-24)35-3/h4-15,28,30H,16-18H2,1-3H3/t28-,30+/m0/s1
InChIKeyXWOKELATHWZBGJ-MFMCTBQISA-N
MW532.57 g/mol
LogP4.95
Rot. Bonds9

About [(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate

[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate (PubChem CID 54492276) has the molecular formula C30H29FN2O6 and a molecular weight of 532.57 g/mol. Its IUPAC name is [(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
PubChem CID54492276
Molecular FormulaC30H29FN2O6
Molecular Weight532.57 g/mol
Exact Mass532.20
IUPAC Name[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
SMILESCOc1cccc(O[C@H]2COc3ccc(OCc4ccc5cc(F)ccc5n4)cc3[C@H]2OC(=O)CN(C)C)c1
InChIInChI=1S/C30H29FN2O6/c1-33(2)16-29(34)39-30-25-15-23(36-17-21-9-7-19-13-20(31)8-11-26(19)32-21)10-12-27(25)37-18-28(30)38-24-6-4-5-22(14-24)35-3/h4-15,28,30H,16-18H2,1-3H3/t28-,30+/m0/s1
InChIKeyXWOKELATHWZBGJ-MFMCTBQISA-N
XLogP4.95
TPSA79.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.57
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The IUPAC name of [(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate (CID 54492276) is [(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate is COc1cccc(O[C@H]2COc3ccc(OCc4ccc5cc(F)ccc5n4)cc3[C@H]2OC(=O)CN(C)C)c1.
What is the InChIKey of [(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The InChIKey is XWOKELATHWZBGJ-MFMCTBQISA-N. The full InChI is InChI=1S/C30H29FN2O6/c1-33(2)16-29(34)39-30-25-15-23(36-17-21-9-7-19-13-20(31)8-11-26(19)32-21)10-12-27(25)37-18-28(30)38-24-6-4-5-22(14-24)35-3/h4-15,28,30H,16-18H2,1-3H3/t28-,30+/m0/s1.
What are the key properties of [(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
[(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate has a molecular weight of 532.57 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-6-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 54492276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).