1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C35H45F2N4O7P — CID 123386926

IUPAC1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCCC=C(C=C(F)COC1=CCNc2cc(OC)c(OCCCNC(OCC)POC)cc21)NC(=O)C1(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C35H45F2N4O7P/c1-5-8-26(41-33(43)35(14-15-35)32(42)40-25-11-9-23(36)10-12-25)19-24(37)22-48-29-13-17-38-28-21-30(44-3)31(20-27(28)29)47-18-7-16-39-34(46-6-2)49-45-4/h8-13,19-21,34,38-39,49H,5-7,14-18,22H2,1-4H3,(H,40,42)(H,41,43)
InChIKeyJIHBCSOWOWBOAO-UHFFFAOYSA-N
MW702.74 g/mol
LogP6.22
Rot. Bonds20

About 1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 123386926) has the molecular formula C35H45F2N4O7P and a molecular weight of 702.74 g/mol. Its IUPAC name is 1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID123386926
Molecular FormulaC35H45F2N4O7P
Molecular Weight702.74 g/mol
Exact Mass702.30
IUPAC Name1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCCC=C(C=C(F)COC1=CCNc2cc(OC)c(OCCCNC(OCC)POC)cc21)NC(=O)C1(C(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C35H45F2N4O7P/c1-5-8-26(41-33(43)35(14-15-35)32(42)40-25-11-9-23(36)10-12-25)19-24(37)22-48-29-13-17-38-28-21-30(44-3)31(20-27(28)29)47-18-7-16-39-34(46-6-2)49-45-4/h8-13,19-21,34,38-39,49H,5-7,14-18,22H2,1-4H3,(H,40,42)(H,41,43)
InChIKeyJIHBCSOWOWBOAO-UHFFFAOYSA-N
XLogP6.22
TPSA128.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.74
LogP ≤ 56.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 123386926) is 1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CCC=C(C=C(F)COC1=CCNc2cc(OC)c(OCCCNC(OCC)POC)cc21)NC(=O)C1(C(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is JIHBCSOWOWBOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F2N4O7P/c1-5-8-26(41-33(43)35(14-15-35)32(42)40-25-11-9-23(36)10-12-25)19-24(37)22-48-29-13-17-38-28-21-30(44-3)31(20-27(28)29)47-18-7-16-39-34(46-6-2)49-45-4/h8-13,19-21,34,38-39,49H,5-7,14-18,22H2,1-4H3,(H,40,42)(H,41,43).
What are the key properties of 1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 702.74 g/mol, XLogP of 6.22, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[1-[[6-[3-[[ethoxy(methoxyphosphanyl)methyl]amino]propoxy]-7-methoxy-1,2-dihydroquinolin-4-yl]oxy]-2-fluorohepta-2,4-dien-4-yl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 123386926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).