6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide

C24H18ClFN2O — CID 118448216

IUPAC6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide
SMILESCC1C2C=CC(c3ccc4nccc(C(N)=O)c4c3)=C(c3cc(Cl)ccc3F)C12
InChIInChI=1S/C24H18ClFN2O/c1-12-15-4-5-16(23(22(12)15)19-11-14(25)3-6-20(19)26)13-2-7-21-18(10-13)17(24(27)29)8-9-28-21/h2-12,15,22H,1H3,(H2,27,29)
InChIKeyBQEJAFRCAQKESO-UHFFFAOYSA-N
MW404.87 g/mol
LogP5.49
Rot. Bonds3

About 6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide

6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide (PubChem CID 118448216) has the molecular formula C24H18ClFN2O and a molecular weight of 404.87 g/mol. Its IUPAC name is 6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide
PubChem CID118448216
Molecular FormulaC24H18ClFN2O
Molecular Weight404.87 g/mol
Exact Mass404.11
IUPAC Name6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide
SMILESCC1C2C=CC(c3ccc4nccc(C(N)=O)c4c3)=C(c3cc(Cl)ccc3F)C12
InChIInChI=1S/C24H18ClFN2O/c1-12-15-4-5-16(23(22(12)15)19-11-14(25)3-6-20(19)26)13-2-7-21-18(10-13)17(24(27)29)8-9-28-21/h2-12,15,22H,1H3,(H2,27,29)
InChIKeyBQEJAFRCAQKESO-UHFFFAOYSA-N
XLogP5.49
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.87
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide?
The IUPAC name of 6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide (CID 118448216) is 6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide.
What is the SMILES notation for 6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide?
The canonical SMILES for 6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide is CC1C2C=CC(c3ccc4nccc(C(N)=O)c4c3)=C(c3cc(Cl)ccc3F)C12.
What is the InChIKey of 6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide?
The InChIKey is BQEJAFRCAQKESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN2O/c1-12-15-4-5-16(23(22(12)15)19-11-14(25)3-6-20(19)26)13-2-7-21-18(10-13)17(24(27)29)8-9-28-21/h2-12,15,22H,1H3,(H2,27,29).
What are the key properties of 6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide?
6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide has a molecular weight of 404.87 g/mol, XLogP of 5.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-chloro-2-fluorophenyl)-7-methyl-3-bicyclo[4.1.0]hepta-2,4-dienyl]quinoline-4-carboxamide is sourced from PubChem (CID 118448216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).