4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one

C34H31F2N3O4 — CID 58272443

IUPAC4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4)c(F)c3)ccnc2cc1OCCCC(=O)N1CCCCC1
InChIInChI=1S/C34H31F2N3O4/c1-37-31-21-28-30(22-33(31)42-17-5-6-34(41)39-15-3-2-4-16-39)38-14-13-32(28)43-27-12-9-24(29(36)20-27)19-26(40)18-23-7-10-25(35)11-8-23/h7-14,20-22H,2-6,15-19H2
InChIKeyUCQPUDQFVCEABO-UHFFFAOYSA-N
MW583.64 g/mol
LogP7.38
Rot. Bonds11

About 4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one

4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one (PubChem CID 58272443) has the molecular formula C34H31F2N3O4 and a molecular weight of 583.64 g/mol. Its IUPAC name is 4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one
PubChem CID58272443
Molecular FormulaC34H31F2N3O4
Molecular Weight583.64 g/mol
Exact Mass583.23
IUPAC Name4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4)c(F)c3)ccnc2cc1OCCCC(=O)N1CCCCC1
InChIInChI=1S/C34H31F2N3O4/c1-37-31-21-28-30(22-33(31)42-17-5-6-34(41)39-15-3-2-4-16-39)38-14-13-32(28)43-27-12-9-24(29(36)20-27)19-26(40)18-23-7-10-25(35)11-8-23/h7-14,20-22H,2-6,15-19H2
InChIKeyUCQPUDQFVCEABO-UHFFFAOYSA-N
XLogP7.38
TPSA73.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.64
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[2-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272373
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299
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-(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-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one
CID 58272868
1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one
CID 58272253
1-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 58930816
1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 58931254
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea
CID 58931239
tert-butyl 4-[2-[4-[3-chloro-4-(3-cyclopropyl-2-oxopropyl)phenoxy]-6-isocyanoquinolin-7-yl]oxyethyl]piperidine-1-carboxylate
CID 58272947
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 4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one (CID 58272443) is 4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one is [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4)c(F)c3)ccnc2cc1OCCCC(=O)N1CCCCC1.
What is the InChIKey of 4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one?
The InChIKey is UCQPUDQFVCEABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O4/c1-37-31-21-28-30(22-33(31)42-17-5-6-34(41)39-15-3-2-4-16-39)38-14-13-32(28)43-27-12-9-24(29(36)20-27)19-26(40)18-23-7-10-25(35)11-8-23/h7-14,20-22H,2-6,15-19H2.
What are the key properties of 4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one?
4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one has a molecular weight of 583.64 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-fluoro-4-[3-(4-fluorophenyl)-2-oxopropyl]phenoxy]-6-isocyanoquinolin-7-yl]oxy-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 58272443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).