6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide

C23H27ClFN3O2 — CID 144865407

IUPAC6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide
SMILESCC/C=C(C)\C(NC(=O)c1cc(C(=O)NC)nc2cc(F)c(Cl)cc12)=C(\C)C(C)C
InChIInChI=1S/C23H27ClFN3O2/c1-7-8-13(4)21(14(5)12(2)3)28-22(29)16-10-20(23(30)26-6)27-19-11-18(25)17(24)9-15(16)19/h8-12H,7H2,1-6H3,(H,26,30)(H,28,29)/b13-8-,21-14+
InChIKeyXAAHVPACOZIFSH-ZAZPOUCXSA-N
MW431.94 g/mol
LogP5.40
Rot. Bonds6

About 6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide

6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide (PubChem CID 144865407) has the molecular formula C23H27ClFN3O2 and a molecular weight of 431.94 g/mol. Its IUPAC name is 6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide.

Molecular Properties

Compound Name6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide
PubChem CID144865407
Molecular FormulaC23H27ClFN3O2
Molecular Weight431.94 g/mol
Exact Mass431.18
IUPAC Name6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide
SMILESCC/C=C(C)\C(NC(=O)c1cc(C(=O)NC)nc2cc(F)c(Cl)cc12)=C(\C)C(C)C
InChIInChI=1S/C23H27ClFN3O2/c1-7-8-13(4)21(14(5)12(2)3)28-22(29)16-10-20(23(30)26-6)27-19-11-18(25)17(24)9-15(16)19/h8-12H,7H2,1-6H3,(H,26,30)(H,28,29)/b13-8-,21-14+
InChIKeyXAAHVPACOZIFSH-ZAZPOUCXSA-N
XLogP5.40
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.94
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide?
The IUPAC name of 6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide (CID 144865407) is 6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide.
What is the SMILES notation for 6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide?
The canonical SMILES for 6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide is CC/C=C(C)\C(NC(=O)c1cc(C(=O)NC)nc2cc(F)c(Cl)cc12)=C(\C)C(C)C.
What is the InChIKey of 6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide?
The InChIKey is XAAHVPACOZIFSH-ZAZPOUCXSA-N. The full InChI is InChI=1S/C23H27ClFN3O2/c1-7-8-13(4)21(14(5)12(2)3)28-22(29)16-10-20(23(30)26-6)27-19-11-18(25)17(24)9-15(16)19/h8-12H,7H2,1-6H3,(H,26,30)(H,28,29)/b13-8-,21-14+.
What are the key properties of 6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide?
6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide has a molecular weight of 431.94 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-fluoro-2-N-methyl-4-N-[(3E,5Z)-2,3,5-trimethylocta-3,5-dien-4-yl]quinoline-2,4-dicarboxamide is sourced from PubChem (CID 144865407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).