1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H28FN3O5 — CID 135256586

IUPAC1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(cc1OC)C(Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)C(C)C=N2
InChIInChI=1S/C29H28FN3O5/c1-17-16-31-23-15-25(37-3)24(36-2)14-22(23)26(17)38-21-10-8-20(9-11-21)33-28(35)29(12-13-29)27(34)32-19-6-4-18(30)5-7-19/h4-11,14-17,26H,12-13H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyOVMYNKWUNMOSSH-UHFFFAOYSA-N
MW517.56 g/mol
LogP5.67
Rot. Bonds8

About 1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 135256586) has the molecular formula C29H28FN3O5 and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID135256586
Molecular FormulaC29H28FN3O5
Molecular Weight517.56 g/mol
Exact Mass517.20
IUPAC Name1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2c(cc1OC)C(Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)C(C)C=N2
InChIInChI=1S/C29H28FN3O5/c1-17-16-31-23-15-25(37-3)24(36-2)14-22(23)26(17)38-21-10-8-20(9-11-21)33-28(35)29(12-13-29)27(34)32-19-6-4-18(30)5-7-19/h4-11,14-17,26H,12-13H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyOVMYNKWUNMOSSH-UHFFFAOYSA-N
XLogP5.67
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-{7-[(2-fluorophenyl)(hydroxy)methyl]-2,3-dihydro-1,4-benzodioxin-6-yl}cyclopropanecarboxamide
CID 16481787
1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 89997115
1-N-[4-[(E,3E)-1-(4,5-dimethoxy-2-methylphenyl)-3-hydroxyiminoprop-1-enoxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90446916
1-N-[4-[(6,7-dimethoxy-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluoro-2-hydroxyphenyl)cyclopropane-1,1-dicarboxamide
CID 90447203
N-(4,5-dimethoxy-2-methylphenyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
CID 123154235
1-N'-[4-[[2-(3-aminopropoxy)-3-methoxy-10-methyl-9,10-dihydrobenzo[8]annulen-5-yl]oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 123380784
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
N-(4,5-dimethoxy-2-methylphenyl)-4-(4-fluorophenyl)-3-methyl-2-oxo-4,5-dihydropyrimidine-5-carboxamide
CID 123554877
1-N'-[4-[1-[4-(3-aminopropoxy)-5-methoxy-2-methylphenyl]hepta-1,3-dienoxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 123763187
(6S)-N-(4,5-dimethoxy-2-methylphenyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
CID 123842797
(6R)-N-(4,5-dimethoxy-2-methylphenyl)-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxamide
CID 124010221
N-[4-[(E)-1-[4,5-dimethoxy-2-(methylideneamino)phenyl]prop-1-enoxy]-3-fluorophenyl]-3-(4-fluorophenyl)-1-methyl-2,4-dioxopyrimidine-5-carboxamide
CID 126618047

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 135256586) is 1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2c(cc1OC)C(Oc1ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc1)C(C)C=N2.
What is the InChIKey of 1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is OVMYNKWUNMOSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O5/c1-17-16-31-23-15-25(37-3)24(36-2)14-22(23)26(17)38-21-10-8-20(9-11-21)33-28(35)29(12-13-29)27(34)32-19-6-4-18(30)5-7-19/h4-11,14-17,26H,12-13H2,1-3H3,(H,32,34)(H,33,35).
What are the key properties of 1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 517.56 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[(6,7-dimethoxy-3-methyl-3,4-dihydroquinolin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 135256586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).