[diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate

C38H44F2N5O10P — CID 56598081

IUPAC[diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate
SMILESCCNC(=O)ON(CCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC)CP(=O)(OCC)OCC
InChIInChI=1S/C38H44F2N5O10P/c1-5-41-37(48)55-45(24-56(49,52-6-2)53-7-3)19-8-20-51-34-23-30-28(22-33(34)50-4)31(15-18-42-30)54-32-14-13-27(21-29(32)40)44-36(47)38(16-17-38)35(46)43-26-11-9-25(39)10-12-26/h9-15,18,21-23H,5-8,16-17,19-20,24H2,1-4H3,(H,41,48)(H,43,46)(H,44,47)
InChIKeyLXRSPJYDBZDXOZ-UHFFFAOYSA-N
MW799.76 g/mol
LogP7.63
Rot. Bonds20

About [diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate

[diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate (PubChem CID 56598081) has the molecular formula C38H44F2N5O10P and a molecular weight of 799.76 g/mol. Its IUPAC name is [diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate.

Molecular Properties

Compound Name[diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate
PubChem CID56598081
Molecular FormulaC38H44F2N5O10P
Molecular Weight799.76 g/mol
Exact Mass799.28
IUPAC Name[diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate
SMILESCCNC(=O)ON(CCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC)CP(=O)(OCC)OCC
InChIInChI=1S/C38H44F2N5O10P/c1-5-41-37(48)55-45(24-56(49,52-6-2)53-7-3)19-8-20-51-34-23-30-28(22-33(34)50-4)31(15-18-42-30)54-32-14-13-27(21-29(32)40)44-36(47)38(16-17-38)35(46)43-26-11-9-25(39)10-12-26/h9-15,18,21-23H,5-8,16-17,19-20,24H2,1-4H3,(H,41,48)(H,43,46)(H,44,47)
InChIKeyLXRSPJYDBZDXOZ-UHFFFAOYSA-N
XLogP7.63
TPSA175.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.76
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

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
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-[7-[2-[carbamoyl(diethoxyphosphorylmethyl)amino]ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 56597947
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'-[4-[7-(3-bromopropoxy)-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779111
tert-butyl N-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]carbamate
CID 89471054
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
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
1-N'-[3-fluoro-4-[6-methoxy-7-[4-[(2-sulfanylacetyl)amino]butoxy]quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 164779116
magnesium bis(6-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxyhexanoate)
CID 142330478

Frequently Asked Questions

What is the IUPAC name of [diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate?
The IUPAC name of [diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate (CID 56598081) is [diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate.
What is the SMILES notation for [diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate?
The canonical SMILES for [diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate is CCNC(=O)ON(CCCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)c2cc1OC)CP(=O)(OCC)OCC.
What is the InChIKey of [diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate?
The InChIKey is LXRSPJYDBZDXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44F2N5O10P/c1-5-41-37(48)55-45(24-56(49,52-6-2)53-7-3)19-8-20-51-34-23-30-28(22-33(34)50-4)31(15-18-42-30)54-32-14-13-27(21-29(32)40)44-36(47)38(16-17-38)35(46)43-26-11-9-25(39)10-12-26/h9-15,18,21-23H,5-8,16-17,19-20,24H2,1-4H3,(H,41,48)(H,43,46)(H,44,47).
What are the key properties of [diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate?
[diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate has a molecular weight of 799.76 g/mol, XLogP of 7.63, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [diethoxyphosphorylmethyl-[3-[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxypropyl]amino] N-ethylcarbamate is sourced from PubChem (CID 56598081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).