1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea

C25H23FN4O4 — CID 58931193

IUPAC1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea
SMILESCOc1cc2nccc(Oc3ccc(N(C)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OCN
InChIInChI=1S/C25H23FN4O4/c1-30(25(31)29-17-5-3-16(26)4-6-17)18-7-9-19(10-8-18)34-22-11-12-28-21-14-23(32-2)24(33-15-27)13-20(21)22/h3-14H,15,27H2,1-2H3,(H,29,31)
InChIKeyPVZOFVIFEUDMMU-UHFFFAOYSA-N
MW462.48 g/mol
LogP5.14
Rot. Bonds7

About 1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea

1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea (PubChem CID 58931193) has the molecular formula C25H23FN4O4 and a molecular weight of 462.48 g/mol. Its IUPAC name is 1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea.

Molecular Properties

Compound Name1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea
PubChem CID58931193
Molecular FormulaC25H23FN4O4
Molecular Weight462.48 g/mol
Exact Mass462.17
IUPAC Name1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea
SMILESCOc1cc2nccc(Oc3ccc(N(C)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OCN
InChIInChI=1S/C25H23FN4O4/c1-30(25(31)29-17-5-3-16(26)4-6-17)18-7-9-19(10-8-18)34-22-11-12-28-21-14-23(32-2)24(33-15-27)13-20(21)22/h3-14H,15,27H2,1-2H3,(H,29,31)
InChIKeyPVZOFVIFEUDMMU-UHFFFAOYSA-N
XLogP5.14
TPSA98.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(4-methoxyphenyl)-1-methylurea
CID 22132699
3-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-1-(4-fluorophenyl)-1-methylurea
CID 139799425
2-amino-4-[4-[4-[(4-fluorobenzoyl)amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid
CID 67265246
[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamic acid
CID 22936459
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
1-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-3-(4-fluorophenyl)urea
CID 69321364
trans-(1S,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162648053
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
1-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-methylurea
CID 23084603
N-[4-chloro-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]carbamoyl]anilino]formamide
CID 151588460
4-[2-fluoro-3-[(4-fluorophenyl)carbamoyl-methylamino]phenoxy]-7-methoxyquinoline-6-carboxamide
CID 67205409
4-[3-[(4-fluorophenyl)carbamoyl-methylamino]-2-methylphenoxy]-7-methoxyquinoline-6-carboxamide
CID 67304856

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea?
The IUPAC name of 1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea (CID 58931193) is 1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea.
What is the SMILES notation for 1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea?
The canonical SMILES for 1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea is COc1cc2nccc(Oc3ccc(N(C)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OCN.
What is the InChIKey of 1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea?
The InChIKey is PVZOFVIFEUDMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O4/c1-30(25(31)29-17-5-3-16(26)4-6-17)18-7-9-19(10-8-18)34-22-11-12-28-21-14-23(32-2)24(33-15-27)13-20(21)22/h3-14H,15,27H2,1-2H3,(H,29,31).
What are the key properties of 1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea?
1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea has a molecular weight of 462.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(aminomethoxy)-7-methoxyquinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)-1-methylurea is sourced from PubChem (CID 58931193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).