1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea

C28H25F2N5O5S — CID 58931254

IUPAC1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(F)c3)ccnc2cc1OCCCS(=O)(=O)N(C)C
InChIInChI=1S/C28H25F2N5O5S/c1-31-25-16-21-24(17-27(25)39-13-4-14-41(37,38)35(2)3)32-12-11-26(21)40-20-9-10-23(22(30)15-20)34-28(36)33-19-7-5-18(29)6-8-19/h5-12,15-17H,4,13-14H2,2-3H3,(H2,33,34,36)
InChIKeyNPUQTXBSRMAMEH-UHFFFAOYSA-N
MW581.60 g/mol
LogP6.16
Rot. Bonds10

About 1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea

1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea (PubChem CID 58931254) has the molecular formula C28H25F2N5O5S and a molecular weight of 581.60 g/mol. Its IUPAC name is 1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
PubChem CID58931254
Molecular FormulaC28H25F2N5O5S
Molecular Weight581.60 g/mol
Exact Mass581.15
IUPAC Name1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
SMILES[C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(F)c3)ccnc2cc1OCCCS(=O)(=O)N(C)C
InChIInChI=1S/C28H25F2N5O5S/c1-31-25-16-21-24(17-27(25)39-13-4-14-41(37,38)35(2)3)32-12-11-26(21)40-20-9-10-23(22(30)15-20)34-28(36)33-19-7-5-18(29)6-8-19/h5-12,15-17H,4,13-14H2,2-3H3,(H2,33,34,36)
InChIKeyNPUQTXBSRMAMEH-UHFFFAOYSA-N
XLogP6.16
TPSA114.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-[7-[3-(diethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 58930816
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(pentan-3-ylamino)ethoxy]quinolin-4-yl]oxyphenyl]urea
CID 59439303
1-(2,4-difluorophenyl)-3-[2-fluoro-4-[6-isocyano-7-[2-(triazol-1-yl)ethoxy]quinolin-4-yl]oxyphenyl]urea
CID 58931239
1-[4-[6-cyano-7-[3-(methanesulfonamido)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 22936572
1-[4-[7-(3-aminopropoxy)-6-cyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 70953718
1-(2,4-difluorophenyl)-3-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]propan-2-one
CID 58272165
sodium 4-[4-[(4-fluorophenyl)carbamoylamino]phenoxy]-6-isocyanoquinolin-7-olate
CID 58931025
1-[4-[7-[3-(dimethylamino)propoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272299
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
1-[2-fluoro-4-[6-isocyano-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(1,3-thiazol-2-yl)urea
CID 58930980
sodium 1-[4-(6-cyano-7-hydroxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea
CID 135829377
1-[4-[6-cyano-7-[3-(diethylamino)propoxy]quinolin-4-yl]oxy-2-fluorophenyl]-3-(2,4-difluorophenyl)urea
CID 10166579

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea (CID 58931254) is 1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea is [C-]#[N+]c1cc2c(Oc3ccc(NC(=O)Nc4ccc(F)cc4)c(F)c3)ccnc2cc1OCCCS(=O)(=O)N(C)C.
What is the InChIKey of 1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea?
The InChIKey is NPUQTXBSRMAMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N5O5S/c1-31-25-16-21-24(17-27(25)39-13-4-14-41(37,38)35(2)3)32-12-11-26(21)40-20-9-10-23(22(30)15-20)34-28(36)33-19-7-5-18(29)6-8-19/h5-12,15-17H,4,13-14H2,2-3H3,(H2,33,34,36).
What are the key properties of 1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea?
1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea has a molecular weight of 581.60 g/mol, XLogP of 6.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-[3-(dimethylsulfamoyl)propoxy]-6-isocyanoquinolin-4-yl]oxy-2-fluorophenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 58931254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).