1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane

C28H25BrFN3O3 — CID 153329922

IUPAC1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
SMILESCC.O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(Br)ccc34)cc2)CC1
InChIInChI=1S/C26H19BrFN3O3.C2H6/c27-16-1-10-21-22(15-16)29-14-11-23(21)34-20-8-6-19(7-9-20)31-25(33)26(12-13-26)24(32)30-18-4-2-17(28)3-5-18;1-2/h1-11,14-15H,12-13H2,(H,30,32)(H,31,33);1-2H3
InChIKeyKVOVEPJHJAOSJJ-UHFFFAOYSA-N
MW550.43 g/mol
LogP7.31
Rot. Bonds6

About 1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane

1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane (PubChem CID 153329922) has the molecular formula C28H25BrFN3O3 and a molecular weight of 550.43 g/mol. Its IUPAC name is 1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane.

Molecular Properties

Compound Name1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
PubChem CID153329922
Molecular FormulaC28H25BrFN3O3
Molecular Weight550.43 g/mol
Exact Mass549.11
IUPAC Name1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
SMILESCC.O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(Br)ccc34)cc2)CC1
InChIInChI=1S/C26H19BrFN3O3.C2H6/c27-16-1-10-21-22(15-16)29-14-11-23(21)34-20-8-6-19(7-9-20)31-25(33)26(12-13-26)24(32)30-18-4-2-17(28)3-5-18;1-2/h1-11,14-15H,12-13H2,(H,30,32)(H,31,33);1-2H3
InChIKeyKVOVEPJHJAOSJJ-UHFFFAOYSA-N
XLogP7.31
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.43
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N'-[4-(7-bromoquinolin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155382114
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474
1-N'-(4-fluorophenyl)-1-N-[4-[7-(1H-imidazol-2-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369003
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
1-N'-(4-fluorophenyl)-1-N-[4-[7-(2-methyltriazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369063
4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-(methylamino)quinoline-6-carboxylic acid
CID 139350637
1-N'-(4-fluorophenyl)-1-N-[4-[7-(1-methylsulfonylpyrazol-4-yl)quinolin-4-yl]oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 155369343
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
1-N-[4-[7-(2,5-dihydrofuran-3-yl)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;hydrochloride
CID 155369087
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-[4-[7-[1-(difluoromethyl)pyrazol-3-yl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 155369331

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane?
The IUPAC name of 1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane (CID 153329922) is 1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane.
What is the SMILES notation for 1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane?
The canonical SMILES for 1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane is CC.O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(Br)ccc34)cc2)CC1.
What is the InChIKey of 1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane?
The InChIKey is KVOVEPJHJAOSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrFN3O3.C2H6/c27-16-1-10-21-22(15-16)29-14-11-23(21)34-20-8-6-19(7-9-20)31-25(33)26(12-13-26)24(32)30-18-4-2-17(28)3-5-18;1-2/h1-11,14-15H,12-13H2,(H,30,32)(H,31,33);1-2H3.
What are the key properties of 1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane?
1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane has a molecular weight of 550.43 g/mol, XLogP of 7.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane is sourced from PubChem (CID 153329922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).