6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide

C30H32FN3O2 — CID 146325881

IUPAC6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide
SMILESC=C(/C=C(\C)Cc1cc(C(N)=O)c2ncc(C)cc2c1)C(=O)N(C)Cc1ccc(C)c(C(=C)C)c1F
InChIInChI=1S/C30H32FN3O2/c1-17(2)26-20(5)8-9-23(27(26)31)16-34(7)30(36)21(6)10-18(3)11-22-13-24-12-19(4)15-33-28(24)25(14-22)29(32)35/h8-10,12-15H,1,6,11,16H2,2-5,7H3,(H2,32,35)/b18-10+
InChIKeyXIABRUDDMIRZCD-VCHYOVAHSA-N
MW485.60 g/mol
LogP5.83
Rot. Bonds8

About 6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide

6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide (PubChem CID 146325881) has the molecular formula C30H32FN3O2 and a molecular weight of 485.60 g/mol. Its IUPAC name is 6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide.

Molecular Properties

Compound Name6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide
PubChem CID146325881
Molecular FormulaC30H32FN3O2
Molecular Weight485.60 g/mol
Exact Mass485.25
IUPAC Name6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide
SMILESC=C(/C=C(\C)Cc1cc(C(N)=O)c2ncc(C)cc2c1)C(=O)N(C)Cc1ccc(C)c(C(=C)C)c1F
InChIInChI=1S/C30H32FN3O2/c1-17(2)26-20(5)8-9-23(27(26)31)16-34(7)30(36)21(6)10-18(3)11-22-13-24-12-19(4)15-33-28(24)25(14-22)29(32)35/h8-10,12-15H,1,6,11,16H2,2-5,7H3,(H2,32,35)/b18-10+
InChIKeyXIABRUDDMIRZCD-VCHYOVAHSA-N
XLogP5.83
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide?
The IUPAC name of 6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide (CID 146325881) is 6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide.
What is the SMILES notation for 6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide?
The canonical SMILES for 6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide is C=C(/C=C(\C)Cc1cc(C(N)=O)c2ncc(C)cc2c1)C(=O)N(C)Cc1ccc(C)c(C(=C)C)c1F.
What is the InChIKey of 6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide?
The InChIKey is XIABRUDDMIRZCD-VCHYOVAHSA-N. The full InChI is InChI=1S/C30H32FN3O2/c1-17(2)26-20(5)8-9-23(27(26)31)16-34(7)30(36)21(6)10-18(3)11-22-13-24-12-19(4)15-33-28(24)25(14-22)29(32)35/h8-10,12-15H,1,6,11,16H2,2-5,7H3,(H2,32,35)/b18-10+.
What are the key properties of 6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide?
6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide has a molecular weight of 485.60 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2E)-4-[(2-fluoro-4-methyl-3-prop-1-en-2-ylphenyl)methyl-methylcarbamoyl]-2-methylpenta-2,4-dienyl]-3-methylquinoline-8-carboxamide is sourced from PubChem (CID 146325881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).