1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide

C28H24FN3O5 — CID 162785606

IUPAC1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3cc(CO)c(CO)cc23)cc1)C1(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C28H24FN3O5/c29-19-2-1-3-21(14-19)32-27(36)28(9-10-28)26(35)31-20-4-6-22(7-5-20)37-25-8-11-30-24-13-18(16-34)17(15-33)12-23(24)25/h1-8,11-14,33-34H,9-10,15-16H2,(H,31,35)(H,32,36)
InChIKeyFRKBIRJDMGNLNZ-UHFFFAOYSA-N
MW501.51 g/mol
LogP4.51
Rot. Bonds8

About 1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 162785606) has the molecular formula C28H24FN3O5 and a molecular weight of 501.51 g/mol. Its IUPAC name is 1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID162785606
Molecular FormulaC28H24FN3O5
Molecular Weight501.51 g/mol
Exact Mass501.17
IUPAC Name1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(Oc2ccnc3cc(CO)c(CO)cc23)cc1)C1(C(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C28H24FN3O5/c29-19-2-1-3-21(14-19)32-27(36)28(9-10-28)26(35)31-20-4-6-22(7-5-20)37-25-8-11-30-24-13-18(16-34)17(15-33)12-23(24)25/h1-8,11-14,33-34H,9-10,15-16H2,(H,31,35)(H,32,36)
InChIKeyFRKBIRJDMGNLNZ-UHFFFAOYSA-N
XLogP4.51
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N-[4-[6-carbamoyl-7-(2-hydroxyethoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350049
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]quinoline-6-carboxylate
CID 139350474
1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;phosphoric acid
CID 122573028
1-N-[4-(7-bromoquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;ethane
CID 153329922
1-N-[4-(6,7-dimethylquinolin-4-yl)oxyphenyl]-1-N'-[3-(piperidin-1-ylmethyl)phenyl]cyclopropane-1,1-dicarboxamide
CID 90004898
4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-(methylamino)quinoline-6-carboxylic acid
CID 139350637
methyl N-[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinolin-6-yl]carbamate
CID 139350519
1-N-[4-[7-[[(2S)-2,3-dihydroxypropoxy]carbamoyl]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139350032
bis(1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide);(2S)-2-hydroxybutanedioic acid
CID 86566815
[4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl] N,N-dimethylcarbamate
CID 142610293
1-N-[4-[7-[(2-chloroacetyl)amino]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 172510100
1-N'-(4-fluoro-3-methylphenyl)-1-N-[4-(6-hydroxy-7-methoxyquinolin-4-yl)oxyphenyl]cyclopropane-1,1-dicarboxamide
CID 138463596

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 162785606) is 1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(Oc2ccnc3cc(CO)c(CO)cc23)cc1)C1(C(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is FRKBIRJDMGNLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O5/c29-19-2-1-3-21(14-19)32-27(36)28(9-10-28)26(35)31-20-4-6-22(7-5-20)37-25-8-11-30-24-13-18(16-34)17(15-33)12-23(24)25/h1-8,11-14,33-34H,9-10,15-16H2,(H,31,35)(H,32,36).
What are the key properties of 1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 501.51 g/mol, XLogP of 4.51, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[6,7-bis(hydroxymethyl)quinolin-4-yl]oxyphenyl]-1-N'-(3-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 162785606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).