N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide

C28H26FN3O5 — CID 123372252

IUPACN-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C(C)(C)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
InChIInChI=1S/C28H26FN3O5/c1-28(2,26(33)31-18-7-5-17(29)6-8-18)27(34)32-19-9-11-20(12-10-19)37-23-13-14-30-22-16-25(36-4)24(35-3)15-21(22)23/h5-16H,1-4H3,(H,31,33)(H,32,34)
InChIKeyNZVVNSNFDDECIU-UHFFFAOYSA-N
MW503.53 g/mol
LogP5.79
Rot. Bonds8

About N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide

N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide (PubChem CID 123372252) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
PubChem CID123372252
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC NameN-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C(C)(C)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC
InChIInChI=1S/C28H26FN3O5/c1-28(2,26(33)31-18-7-5-17(29)6-8-18)27(34)32-19-9-11-20(12-10-19)37-23-13-14-30-22-16-25(36-4)24(35-3)15-21(22)23/h5-16H,1-4H3,(H,31,33)(H,32,34)
InChIKeyNZVVNSNFDDECIU-UHFFFAOYSA-N
XLogP5.79
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 24901691

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide?
The IUPAC name of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide (CID 123372252) is N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide.
What is the SMILES notation for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide?
The canonical SMILES for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide is COc1cc2nccc(Oc3ccc(NC(=O)C(C)(C)C(=O)Nc4ccc(F)cc4)cc3)c2cc1OC.
What is the InChIKey of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide?
The InChIKey is NZVVNSNFDDECIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-28(2,26(33)31-18-7-5-17(29)6-8-18)27(34)32-19-9-11-20(12-10-19)37-23-13-14-30-22-16-25(36-4)24(35-3)15-21(22)23/h5-16H,1-4H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide?
N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide has a molecular weight of 503.53 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-N'-(4-fluorophenyl)-2,2-dimethylpropanediamide is sourced from PubChem (CID 123372252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).