1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one

C28H20F2N2O4 — CID 58272373

IUPAC1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4)c(F)c3)ccnc2cc1OC[C@H]1CO1
InChIInChI=1S/C28H20F2N2O4/c1-31-26-13-23-25(14-28(26)35-16-22-15-34-22)32-9-8-27(23)36-21-7-4-18(24(30)12-21)11-20(33)10-17-2-5-19(29)6-3-17/h2-9,12-14,22H,10-11,15-16H2/t22-/m1/s1
InChIKeyXZTYDWOLGRCYSY-JOCHJYFZSA-N
MW486.47 g/mol
LogP5.99
Rot. Bonds9

About 1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one

1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one (PubChem CID 58272373) has the molecular formula C28H20F2N2O4 and a molecular weight of 486.47 g/mol. Its IUPAC name is 1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
PubChem CID58272373
Molecular FormulaC28H20F2N2O4
Molecular Weight486.47 g/mol
Exact Mass486.14
IUPAC Name1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4)c(F)c3)ccnc2cc1OC[C@H]1CO1
InChIInChI=1S/C28H20F2N2O4/c1-31-26-13-23-25(14-28(26)35-16-22-15-34-22)32-9-8-27(23)36-21-7-4-18(24(30)12-21)11-20(33)10-17-2-5-19(29)6-3-17/h2-9,12-14,22H,10-11,15-16H2/t22-/m1/s1
InChIKeyXZTYDWOLGRCYSY-JOCHJYFZSA-N
XLogP5.99
TPSA65.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.47
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one
CID 58272443
1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one
CID 58272165
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]propan-2-one
CID 58272839
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299
1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272950
1-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-3-yl)methoxy]quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)propan-2-one
CID 58272166
1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one
CID 58272253
1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one
CID 58272868
1-(2,4-difluorophenyl)-5-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-4-sulfanylidenepentan-2-one
CID 58249610
1-cyclopropyl-3-[2-fluoro-4-[6-isocyano-7-[(1-methylpiperidin-4-yl)methoxy]quinolin-4-yl]oxyphenyl]urea
CID 58931266
1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 58930816
1-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
CID 58272819

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one (CID 58272373) is 1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one is [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4)c(F)c3)ccnc2cc1OC[C@H]1CO1.
What is the InChIKey of 1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one?
The InChIKey is XZTYDWOLGRCYSY-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H20F2N2O4/c1-31-26-13-23-25(14-28(26)35-16-22-15-34-22)32-9-8-27(23)36-21-7-4-18(24(30)12-21)11-20(33)10-17-2-5-19(29)6-3-17/h2-9,12-14,22H,10-11,15-16H2/t22-/m1/s1.
What are the key properties of 1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one?
1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one has a molecular weight of 486.47 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 58272373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).