1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide

C22H20FN3O2 — CID 108977537

IUPAC1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1(C(=O)Nc2cccc3cccnc23)CC1
InChIInChI=1S/C22H20FN3O2/c23-17-8-6-15(7-9-17)10-14-25-20(27)22(11-12-22)21(28)26-18-5-1-3-16-4-2-13-24-19(16)18/h1-9,13H,10-12,14H2,(H,25,27)(H,26,28)
InChIKeyQPQRBNNDRTYDHR-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.45
Rot. Bonds6

About 1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide

1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide (PubChem CID 108977537) has the molecular formula C22H20FN3O2 and a molecular weight of 377.42 g/mol. Its IUPAC name is 1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
PubChem CID108977537
Molecular FormulaC22H20FN3O2
Molecular Weight377.42 g/mol
Exact Mass377.15
IUPAC Name1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
SMILESO=C(NCCc1ccc(F)cc1)C1(C(=O)Nc2cccc3cccnc23)CC1
InChIInChI=1S/C22H20FN3O2/c23-17-8-6-15(7-9-17)10-14-25-20(27)22(11-12-22)21(28)26-18-5-1-3-16-4-2-13-24-19(16)18/h1-9,13H,10-12,14H2,(H,25,27)(H,26,28)
InChIKeyQPQRBNNDRTYDHR-UHFFFAOYSA-N
XLogP3.45
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-(2-fluorophenyl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108982341
3-[2-(4-fluorophenyl)ethylamino]-N-quinolin-8-ylpropanamide
CID 109025202
1-N'-(2-ethoxyphenyl)-1-N-[2-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 108977513
1-N-cyclopentyl-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108971914
1-N'-tert-butyl-1-N-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108979412
1-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-quinolin-8-ylurea
CID 113214406
1-N-(3-acetamidophenyl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108983466
N-[2-(4-fluorophenyl)ethyl]-6-(quinolin-8-ylamino)pyrimidine-4-carboxamide
CID 109351150
6-[2-(4-fluorophenyl)ethylamino]-N-quinolin-8-ylpyrimidine-4-carboxamide
CID 109351074
2-[1-(4-fluorophenyl)cyclobutyl]-N-quinolin-8-ylacetamide
CID 132572979
1-N-(1,1-dioxothiolan-3-yl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108978009
1-N-(3-cyanophenyl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108983729

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide (CID 108977537) is 1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide is O=C(NCCc1ccc(F)cc1)C1(C(=O)Nc2cccc3cccnc23)CC1.
What is the InChIKey of 1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
The InChIKey is QPQRBNNDRTYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O2/c23-17-8-6-15(7-9-17)10-14-25-20(27)22(11-12-22)21(28)26-18-5-1-3-16-4-2-13-24-19(16)18/h1-9,13H,10-12,14H2,(H,25,27)(H,26,28).
What are the key properties of 1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide?
1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide has a molecular weight of 377.42 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(4-fluorophenyl)ethyl]-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 108977537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).