2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide

C24H31FN2O — CID 123984557

About 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide

2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide (PubChem CID 123984557) has the molecular formula C24H31FN2O and a molecular weight of 382.52 g/mol. Its IUPAC name is 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide
• PubChem CID: 123984557
• Molecular Formula: C24H31FN2O
• Molecular Weight: 382.52 g/mol
• Exact Mass: 382.24
• IUPAC Name: 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide
• SMILES: CC/C(=N\C=C(\NC(=O)c1ccccc1F)C(C)CC)C1=C(C)CC2(CC2)C1
• InChI: InChI=1S/C24H31FN2O/c1-5-16(3)22(27-23(28)18-9-7-8-10-20(18)25)15-26-21(6-2)19-14-24(11-12-24)13-17(19)4/h7-10,15-16H,5-6,11-14H2,1-4H3,(H,27,28)/b22-15+,26-21+
• InChIKey: FEJVCIPUJTXUBZ-PIMYVDQYSA-N
• XLogP: 6.18
• TPSA: 41.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.52
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide?

The IUPAC name of 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide (CID 123984557) is 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide.

What is the SMILES notation for 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide?

The canonical SMILES for 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide is CC/C(=N\C=C(\NC(=O)c1ccccc1F)C(C)CC)C1=C(C)CC2(CC2)C1.

What is the InChIKey of 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide?

The InChIKey is FEJVCIPUJTXUBZ-PIMYVDQYSA-N. The full InChI is InChI=1S/C24H31FN2O/c1-5-16(3)22(27-23(28)18-9-7-8-10-20(18)25)15-26-21(6-2)19-14-24(11-12-24)13-17(19)4/h7-10,15-16H,5-6,11-14H2,1-4H3,(H,27,28)/b22-15+,26-21+.

What are the key properties of 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide?

2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide has a molecular weight of 382.52 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-N-[(E)-3-methyl-1-[1-(5-methylspiro[2.4]hept-5-en-6-yl)propylideneamino]pent-1-en-2-yl]benzamide is sourced from PubChem (CID 123984557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).