[(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate

C30H29FN2O6 — CID 70400071

IUPAC[(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
SMILESCOc1cccc(O[C@@H]2COc3c(OCc4ccc5cc(F)ccc5n4)cccc3[C@@H]2OC(=O)CN(C)C)c1
InChIInChI=1S/C30H29FN2O6/c1-33(2)16-28(34)39-30-24-8-5-9-26(36-17-21-12-10-19-14-20(31)11-13-25(19)32-21)29(24)37-18-27(30)38-23-7-4-6-22(15-23)35-3/h4-15,27,30H,16-18H2,1-3H3/t27-,30+/m1/s1
InChIKeyLUABEZOZUYTQHK-OFSOJUDTSA-N
MW532.57 g/mol
LogP4.95
Rot. Bonds9

About [(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate

[(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate (PubChem CID 70400071) has the molecular formula C30H29FN2O6 and a molecular weight of 532.57 g/mol. Its IUPAC name is [(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate.

Molecular Properties

Compound Name[(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
PubChem CID70400071
Molecular FormulaC30H29FN2O6
Molecular Weight532.57 g/mol
Exact Mass532.20
IUPAC Name[(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate
SMILESCOc1cccc(O[C@@H]2COc3c(OCc4ccc5cc(F)ccc5n4)cccc3[C@@H]2OC(=O)CN(C)C)c1
InChIInChI=1S/C30H29FN2O6/c1-33(2)16-28(34)39-30-24-8-5-9-26(36-17-21-12-10-19-14-20(31)11-13-25(19)32-21)29(24)37-18-27(30)38-23-7-4-6-22(15-23)35-3/h4-15,27,30H,16-18H2,1-3H3/t27-,30+/m1/s1
InChIKeyLUABEZOZUYTQHK-OFSOJUDTSA-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 [(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The IUPAC name of [(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate (CID 70400071) is [(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate.
What is the SMILES notation for [(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The canonical SMILES for [(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate is COc1cccc(O[C@@H]2COc3c(OCc4ccc5cc(F)ccc5n4)cccc3[C@@H]2OC(=O)CN(C)C)c1.
What is the InChIKey of [(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
The InChIKey is LUABEZOZUYTQHK-OFSOJUDTSA-N. The full InChI is InChI=1S/C30H29FN2O6/c1-33(2)16-28(34)39-30-24-8-5-9-26(36-17-21-12-10-19-14-20(31)11-13-25(19)32-21)29(24)37-18-27(30)38-23-7-4-6-22(15-23)35-3/h4-15,27,30H,16-18H2,1-3H3/t27-,30+/m1/s1.
What are the key properties of [(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate?
[(3R,4S)-8-[(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 [(3R,4S)-8-[(6-fluoroquinolin-2-yl)methoxy]-3-(3-methoxyphenoxy)-3,4-dihydro-2H-chromen-4-yl] 2-(dimethylamino)acetate is sourced from PubChem (CID 70400071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).