(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one

C25H24F3N3O2 — CID 90225438

About (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one

(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one (PubChem CID 90225438) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one
• PubChem CID: 90225438
• Molecular Formula: C25H24F3N3O2
• Molecular Weight: 455.48 g/mol
• Exact Mass: 455.18
• IUPAC Name: (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one
• SMILES: C=C1CCc2cc(/C=C/C(=O)N3CCC=C(c4cccc(OC(F)(F)F)c4)CC3)cnc2N1
• InChI: InChI=1S/C25H24F3N3O2/c1-17-7-9-21-14-18(16-29-24(21)30-17)8-10-23(32)31-12-3-5-19(11-13-31)20-4-2-6-22(15-20)33-25(26,27)28/h2,4-6,8,10,14-16H,1,3,7,9,11-13H2,(H,29,30)/b10-8+
• InChIKey: ZLJDNOOJKZYAPE-CSKARUKUSA-N
• XLogP: 5.57
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.48
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one (CID 90225438) is (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one is C=C1CCc2cc(/C=C/C(=O)N3CCC=C(c4cccc(OC(F)(F)F)c4)CC3)cnc2N1.

What is the InChIKey of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one?

The InChIKey is ZLJDNOOJKZYAPE-CSKARUKUSA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-17-7-9-21-14-18(16-29-24(21)30-17)8-10-23(32)31-12-3-5-19(11-13-31)20-4-2-6-22(15-20)33-25(26,27)28/h2,4-6,8,10,14-16H,1,3,7,9,11-13H2,(H,29,30)/b10-8+.

What are the key properties of (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one?

(E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one has a molecular weight of 455.48 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)-1-[4-[3-(trifluoromethoxy)phenyl]-2,3,6,7-tetrahydroazepin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90225438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).