1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

C36H37FN4O6 — CID 70915475

IUPAC1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OC[C@@H](O)CNC6COC7(CC7)C6)ccc45)c(F)c3)CC2)cc1
InChIInChI=1S/C36H37FN4O6/c1-22-2-4-23(5-3-22)40-33(43)36(13-14-36)34(44)41-24-6-9-32(29(37)16-24)47-31-10-15-38-30-17-27(7-8-28(30)31)45-21-26(42)19-39-25-18-35(11-12-35)46-20-25/h2-10,15-17,25-26,39,42H,11-14,18-21H2,1H3,(H,40,43)(H,41,44)/t25?,26-/m0/s1
InChIKeyDQEIFHGOEVTMLZ-AMVUTOCUSA-N
MW640.71 g/mol
LogP5.48
Rot. Bonds12

About 1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 70915475) has the molecular formula C36H37FN4O6 and a molecular weight of 640.71 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID70915475
Molecular FormulaC36H37FN4O6
Molecular Weight640.71 g/mol
Exact Mass640.27
IUPAC Name1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OC[C@@H](O)CNC6COC7(CC7)C6)ccc45)c(F)c3)CC2)cc1
InChIInChI=1S/C36H37FN4O6/c1-22-2-4-23(5-3-22)40-33(43)36(13-14-36)34(44)41-24-6-9-32(29(37)16-24)47-31-10-15-38-30-17-27(7-8-28(30)31)45-21-26(42)19-39-25-18-35(11-12-35)46-20-25/h2-10,15-17,25-26,39,42H,11-14,18-21H2,1H3,(H,40,43)(H,41,44)/t25?,26-/m0/s1
InChIKeyDQEIFHGOEVTMLZ-AMVUTOCUSA-N
XLogP5.48
TPSA131.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide with MolForge

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Related Compounds

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
1-N-[4-[7-[3-(5-azaspiro[2.4]heptan-5-yl)-2-hydroxypropoxy]quinolin-4-yl]oxy-3-fluorophenyl]-1-N'-[3-(2-methylprop-1-enyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 91279874
1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 46203260
1-N'-[4-[7-(4-azaspiro[2.4]heptan-5-ylmethoxy)quinolin-4-yl]oxy-3-fluorophenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 163549744
1-N'-[3-fluoro-4-[[7-(3-fluoro-4-phosphanylphenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 155276575
1-N'-[4-(7-bromoquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155382114
1-N'-[3-fluoro-4-[7-[2-hydroxy-3-(7-hydroxy-5-azaspiro[2.4]heptan-5-yl)propoxy]quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide;1-N'-[3-fluoro-4-[6-methoxy-7-(5-oxaspiro[2.5]octan-4-ylmethoxy)quinolin-4-yl]oxyphenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide;1-N-(4-methylphenyl)-1-N'-[5-[7-(5-oxaspiro[2.5]octan-4-ylmethoxy)quinolin-4-yl]oxy-2-pyridinyl]cyclopropane-1,1-dicarboxamide
CID 157351701
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
[1-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinolin-7-yl]oxypropyl]azetidin-3-yl] 2-(dimethylamino)propanoate
CID 70854122
5-[3-[4-[2-fluoro-4-(methylamino)phenoxy]quinolin-7-yl]oxy-2-hydroxypropyl]-5-azaspiro[2.4]heptan-7-ol;1-formyl-N-phenylcyclopropane-1-carboxamide
CID 143976572
1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350032
1-N'-[3-fluoro-4-[[7-(1-methylsulfanylpyrazol-4-yl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 155276512

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (CID 70915475) is 1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc5cc(OC[C@@H](O)CNC6COC7(CC7)C6)ccc45)c(F)c3)CC2)cc1.
What is the InChIKey of 1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is DQEIFHGOEVTMLZ-AMVUTOCUSA-N. The full InChI is InChI=1S/C36H37FN4O6/c1-22-2-4-23(5-3-22)40-33(43)36(13-14-36)34(44)41-24-6-9-32(29(37)16-24)47-31-10-15-38-30-17-27(7-8-28(30)31)45-21-26(42)19-39-25-18-35(11-12-35)46-20-25/h2-10,15-17,25-26,39,42H,11-14,18-21H2,1H3,(H,40,43)(H,41,44)/t25?,26-/m0/s1.
What are the key properties of 1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 640.71 g/mol, XLogP of 5.48, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3-fluoro-4-[7-[(2S)-2-hydroxy-3-(4-oxaspiro[2.4]heptan-6-ylamino)propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 70915475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).