1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C27H23FN4O5 — CID 139367236

IUPAC1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2nc1OC
InChIInChI=1S/C27H23FN4O5/c1-35-22-15-20-23(32-24(22)36-2)21(11-14-29-20)37-19-9-7-18(8-10-19)31-26(34)27(12-13-27)25(33)30-17-5-3-16(28)4-6-17/h3-11,14-15H,12-13H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyBFQLAKWSJLSIJD-UHFFFAOYSA-N
MW502.50 g/mol
LogP4.94
Rot. Bonds8

About 1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139367236) has the molecular formula C27H23FN4O5 and a molecular weight of 502.50 g/mol. Its IUPAC name is 1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID139367236
Molecular FormulaC27H23FN4O5
Molecular Weight502.50 g/mol
Exact Mass502.17
IUPAC Name1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2nc1OC
InChIInChI=1S/C27H23FN4O5/c1-35-22-15-20-23(32-24(22)36-2)21(11-14-29-20)37-19-9-7-18(8-10-19)31-26(34)27(12-13-27)25(33)30-17-5-3-16(28)4-6-17/h3-11,14-15H,12-13H2,1-2H3,(H,30,33)(H,31,34)
InChIKeyBFQLAKWSJLSIJD-UHFFFAOYSA-N
XLogP4.94
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139367236) is 1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2nc1OC.
What is the InChIKey of 1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is BFQLAKWSJLSIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O5/c1-35-22-15-20-23(32-24(22)36-2)21(11-14-29-20)37-19-9-7-18(8-10-19)31-26(34)27(12-13-27)25(33)30-17-5-3-16(28)4-6-17/h3-11,14-15H,12-13H2,1-2H3,(H,30,33)(H,31,34).
What are the key properties of 1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 502.50 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139367236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).