1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

C35H35FN4O4 — CID 70915474

About 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 70915474) has the molecular formula C35H35FN4O4 and a molecular weight of 594.69 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 70915474
• Molecular Formula: C35H35FN4O4
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.26
• IUPAC Name: 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
• SMILES: Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OC[C@@H]6CCC7(CC7)N6C)ccc45)c(F)c3)CC2)cc1
• InChI: InChI=1S/C35H35FN4O4/c1-22-3-5-23(6-4-22)38-32(41)35(16-17-35)33(42)39-24-7-10-31(28(36)19-24)44-30-12-18-37-29-20-26(8-9-27(29)30)43-21-25-11-13-34(14-15-34)40(25)2/h3-10,12,18-20,25H,11,13-17,21H2,1-2H3,(H,38,41)(H,39,42)/t25-/m0/s1
• InChIKey: NMPUVMWDCAUHAC-VWLOTQADSA-N
• XLogP: 6.84
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (CID 70915474) is 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OC[C@@H]6CCC7(CC7)N6C)ccc45)c(F)c3)CC2)cc1.

What is the InChIKey of 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is NMPUVMWDCAUHAC-VWLOTQADSA-N. The full InChI is InChI=1S/C35H35FN4O4/c1-22-3-5-23(6-4-22)38-32(41)35(16-17-35)33(42)39-24-7-10-31(28(36)19-24)44-30-12-18-37-29-20-26(8-9-27(29)30)43-21-25-11-13-34(14-15-34)40(25)2/h3-10,12,18-20,25H,11,13-17,21H2,1-2H3,(H,38,41)(H,39,42)/t25-/m0/s1.

What are the key properties of 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 594.69 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[7-[[(5S)-4-methyl-4-azaspiro[2.4]heptan-5-yl]methoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 70915474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).