N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide

C31H27F2N5O5 — CID 59791950

IUPACN-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4F)cc3F)ccnc2cc1OCCCn1ccnc1
InChIInChI=1S/C31H27F2N5O5/c1-41-28-17-22-25(18-29(28)42-14-4-12-38-13-11-34-19-38)35-10-9-26(22)43-27-8-7-21(16-24(27)33)36-31(40)37-30(39)15-20-5-2-3-6-23(20)32/h2-3,5-11,13,16-19H,4,12,14-15H2,1H3,(H2,36,37,39,40)
InChIKeyYYITUNQBURMRLT-UHFFFAOYSA-N
MW587.58 g/mol
LogP5.87
Rot. Bonds11

About N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide

N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide (PubChem CID 59791950) has the molecular formula C31H27F2N5O5 and a molecular weight of 587.58 g/mol. Its IUPAC name is N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide
PubChem CID59791950
Molecular FormulaC31H27F2N5O5
Molecular Weight587.58 g/mol
Exact Mass587.20
IUPAC NameN-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide
SMILESCOc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4F)cc3F)ccnc2cc1OCCCn1ccnc1
InChIInChI=1S/C31H27F2N5O5/c1-41-28-17-22-25(18-29(28)42-14-4-12-38-13-11-34-19-38)35-10-9-26(22)43-27-8-7-21(16-24(27)33)36-31(40)37-30(39)15-20-5-2-3-6-23(20)32/h2-3,5-11,13,16-19H,4,12,14-15H2,1H3,(H2,36,37,39,40)
InChIKeyYYITUNQBURMRLT-UHFFFAOYSA-N
XLogP5.87
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-phenylacetamide
CID 22935495
N-[[3-fluoro-4-[6-methoxy-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide
CID 58249580
N-[[3-fluoro-4-[6-methoxy-7-(4-piperidin-1-ylbutoxy)quinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 59791979
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-ethylbenzamide
CID 59864354
N-[[3-fluoro-4-[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(4-fluorophenyl)acetamide
CID 58249343
2-(2,6-difluorophenyl)-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamothioyl]acetamide
CID 59791956
N-[[3-fluoro-4-[7-(2-hydroxy-3-piperidin-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamothioyl]-2-(2-fluorophenyl)acetamide
CID 59791962
N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]-2-indazol-1-ylacetamide
CID 11962495
N-[[3-fluoro-4-[7-(2-hydroxy-3-morpholin-4-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-methylphenyl)acetamide
CID 58249344
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(4-methylphenyl)urea
CID 141472646
2-cyclohexylsulfanyl-N-[[4-(6,7-dimethoxyquinolin-4-yl)oxy-3-fluorophenyl]carbamoyl]acetamide
CID 22935551
N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-oxo-4-phenylbutanamide
CID 59791949

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide?
The IUPAC name of N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide (CID 59791950) is N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide.
What is the SMILES notation for N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide?
The canonical SMILES for N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide is COc1cc2c(Oc3ccc(NC(=O)NC(=O)Cc4ccccc4F)cc3F)ccnc2cc1OCCCn1ccnc1.
What is the InChIKey of N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide?
The InChIKey is YYITUNQBURMRLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N5O5/c1-41-28-17-22-25(18-29(28)42-14-4-12-38-13-11-34-19-38)35-10-9-26(22)43-27-8-7-21(16-24(27)33)36-31(40)37-30(39)15-20-5-2-3-6-23(20)32/h2-3,5-11,13,16-19H,4,12,14-15H2,1H3,(H2,36,37,39,40).
What are the key properties of N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide?
N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide has a molecular weight of 587.58 g/mol, XLogP of 5.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-[7-(3-imidazol-1-ylpropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]carbamoyl]-2-(2-fluorophenyl)acetamide is sourced from PubChem (CID 59791950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).