cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H23F2N3O5 — CID 162651269

IUPACcis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)[C@@]4(C(=O)Nc5ccc(F)cc5)C[C@H]4F)cc3)c2cc1OC
InChIInChI=1S/C28H23F2N3O5/c1-36-23-13-20-21(14-24(23)37-2)31-12-11-22(20)38-19-9-7-18(8-10-19)33-27(35)28(15-25(28)30)26(34)32-17-5-3-16(29)4-6-17/h3-14,25H,15H2,1-2H3,(H,32,34)(H,33,35)/t25-,28+/m1/s1
InChIKeyXGICDPKQVRHULR-NAKRPHOHSA-N
MW519.50 g/mol
LogP5.49
Rot. Bonds8

About cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 162651269) has the molecular formula C28H23F2N3O5 and a molecular weight of 519.50 g/mol. Its IUPAC name is cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID162651269
Molecular FormulaC28H23F2N3O5
Molecular Weight519.50 g/mol
Exact Mass519.16
IUPAC Namecis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)[C@@]4(C(=O)Nc5ccc(F)cc5)C[C@H]4F)cc3)c2cc1OC
InChIInChI=1S/C28H23F2N3O5/c1-36-23-13-20-21(14-24(23)37-2)31-12-11-22(20)38-19-9-7-18(8-10-19)33-27(35)28(15-25(28)30)26(34)32-17-5-3-16(29)4-6-17/h3-14,25H,15H2,1-2H3,(H,32,34)(H,33,35)/t25-,28+/m1/s1
InChIKeyXGICDPKQVRHULR-NAKRPHOHSA-N
XLogP5.49
TPSA98.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.50
LogP ≤ 55.49
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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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 162651269) is cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2nccc(Oc3ccc(NC(=O)[C@@]4(C(=O)Nc5ccc(F)cc5)C[C@H]4F)cc3)c2cc1OC.
What is the InChIKey of cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is XGICDPKQVRHULR-NAKRPHOHSA-N. The full InChI is InChI=1S/C28H23F2N3O5/c1-36-23-13-20-21(14-24(23)37-2)31-12-11-22(20)38-19-9-7-18(8-10-19)33-27(35)28(15-25(28)30)26(34)32-17-5-3-16(29)4-6-17/h3-14,25H,15H2,1-2H3,(H,32,34)(H,33,35)/t25-,28+/m1/s1.
What are the key properties of cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 519.50 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-2-fluoro-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 162651269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).