1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one

C30H28FN3O3 — CID 58272299

IUPAC1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4)cc3)ccnc2cc1OCCCN(C)C
InChIInChI=1S/C30H28FN3O3/c1-32-28-19-26-27(20-30(28)36-16-4-15-34(2)3)33-14-13-29(26)37-25-11-7-22(8-12-25)18-24(35)17-21-5-9-23(31)10-6-21/h5-14,19-20H,4,15-18H2,2-3H3
InChIKeyBSXRDFLESNRQJV-UHFFFAOYSA-N
MW497.57 g/mol
LogP6.40
Rot. Bonds11

About 1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one

1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one (PubChem CID 58272299) has the molecular formula C30H28FN3O3 and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
PubChem CID58272299
Molecular FormulaC30H28FN3O3
Molecular Weight497.57 g/mol
Exact Mass497.21
IUPAC Name1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
SMILES[C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4)cc3)ccnc2cc1OCCCN(C)C
InChIInChI=1S/C30H28FN3O3/c1-32-28-19-26-27(20-30(28)36-16-4-15-34(2)3)33-14-13-29(26)37-25-11-7-22(8-12-25)18-24(35)17-21-5-9-23(31)10-6-21/h5-14,19-20H,4,15-18H2,2-3H3
InChIKeyBSXRDFLESNRQJV-UHFFFAOYSA-N
XLogP6.40
TPSA56.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.57
LogP ≤ 56.40
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'}

Analyze 1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one with MolForge

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Related Compounds

1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one
CID 58272165
1-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]-3-methylsulfonylpropan-2-one
CID 58272253
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-fluoro-4-[6-isocyano-7-[[(2R)-oxiran-2-yl]methoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272373
1-(3H-indol-2-yl)-3-[4-(6-isocyano-7-propoxyquinolin-4-yl)oxyphenyl]propan-2-one
CID 58272868
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-[4-(6-isocyanoquinolin-4-yl)oxyphenyl]-3-phenylpropan-2-one
CID 58272249
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-[2-chloro-4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylpropan-2-one
CID 58272819
1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272950
sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate
CID 58931025

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one (CID 58272299) is 1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one is [C-]#[N+]c1cc2c(Oc3ccc(CC(=O)Cc4ccc(F)cc4)cc3)ccnc2cc1OCCCN(C)C.
What is the InChIKey of 1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one?
The InChIKey is BSXRDFLESNRQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN3O3/c1-32-28-19-26-27(20-30(28)36-16-4-15-34(2)3)33-14-13-29(26)37-25-11-7-22(8-12-25)18-24(35)17-21-5-9-23(31)10-6-21/h5-14,19-20H,4,15-18H2,2-3H3.
What are the key properties of 1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one?
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one has a molecular weight of 497.57 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 58272299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).