1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C35H38F2N5O9P — CID 56597947

IUPAC1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCCOP(=O)(CN(CCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC)C(N)=O)OCC
InChIInChI=1S/C35H38F2N5O9P/c1-4-49-52(46,50-5-2)21-42(34(38)45)16-17-48-31-20-27-25(19-30(31)47-3)28(12-15-39-27)51-29-11-10-24(18-26(29)37)41-33(44)35(13-14-35)32(43)40-23-8-6-22(36)7-9-23/h6-12,15,18-20H,4-5,13-14,16-17,21H2,1-3H3,(H2,38,45)(H,40,43)(H,41,44)
InChIKeyQZOSROZWSYBAIK-UHFFFAOYSA-N
MW741.68 g/mol
LogP6.65
Rot. Bonds17

About 1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 56597947) has the molecular formula C35H38F2N5O9P and a molecular weight of 741.68 g/mol. Its IUPAC name is 1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID56597947
Molecular FormulaC35H38F2N5O9P
Molecular Weight741.68 g/mol
Exact Mass741.24
IUPAC Name1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCCOP(=O)(CN(CCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC)C(N)=O)OCC
InChIInChI=1S/C35H38F2N5O9P/c1-4-49-52(46,50-5-2)21-42(34(38)45)16-17-48-31-20-27-25(19-30(31)47-3)28(12-15-39-27)51-29-11-10-24(18-26(29)37)41-33(44)35(13-14-35)32(43)40-23-8-6-22(36)7-9-23/h6-12,15,18-20H,4-5,13-14,16-17,21H2,1-3H3,(H2,38,45)(H,40,43)(H,41,44)
InChIKeyQZOSROZWSYBAIK-UHFFFAOYSA-N
XLogP6.65
TPSA180.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.68
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-N'-[4-[7-[2-[acetyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 56597644
1-N'-[4-[6-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 56599024
1-N'-[4-[7-[3-[diethoxyphosphorylmethyl(methylsulfonyl)amino]propoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 56598358
[diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate
CID 56598081
1-N'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155184901
1-N'-[3-fluoro-4-[6-[2-(hydroxyamino)-2-oxoethoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71465577
sodium;4-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxybutanoic acid;hydride
CID 175043268
sodium;5-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypentanoic acid;hydride
CID 175044490
potassium 2-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyacetate
CID 139415241
magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)
CID 142330478
calcium bis(7-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyheptanoate)
CID 142330410

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 56597947) is 1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCOP(=O)(CN(CCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC)C(N)=O)OCC.
What is the InChIKey of 1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is QZOSROZWSYBAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F2N5O9P/c1-4-49-52(46,50-5-2)21-42(34(38)45)16-17-48-31-20-27-25(19-30(31)47-3)28(12-15-39-27)51-29-11-10-24(18-26(29)37)41-33(44)35(13-14-35)32(43)40-23-8-6-22(36)7-9-23/h6-12,15,18-20H,4-5,13-14,16-17,21H2,1-3H3,(H2,38,45)(H,40,43)(H,41,44).
What are the key properties of 1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 741.68 g/mol, XLogP of 6.65, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 56597947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).