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

C25H27N3O2 — CID 90225400

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

(E)-1-[5-(3-methoxyphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one (PubChem CID 90225400) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (E)-1-[5-(3-methoxyphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[5-(3-methoxyphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one
• PubChem CID: 90225400
• Molecular Formula: C25H27N3O2
• Molecular Weight: 401.51 g/mol
• Exact Mass: 401.21
• IUPAC Name: (E)-1-[5-(3-methoxyphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one
• SMILES: C=C1CCc2cc(/C=C/C(=O)N3CC=C(c4cccc(OC)c4)CCC3)cnc2N1
• InChI: InChI=1S/C25H27N3O2/c1-18-8-10-22-15-19(17-26-25(22)27-18)9-11-24(29)28-13-4-6-20(12-14-28)21-5-3-7-23(16-21)30-2/h3,5,7,9,11-12,15-17H,1,4,6,8,10,13-14H2,2H3,(H,26,27)/b11-9+
• InChIKey: IXAWALLOWNMHQZ-PKNBQFBNSA-N
• XLogP: 4.68
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.51
LogP ≤ 5	4.68
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)-1-[5-(3-methoxyphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[5-(3-methoxyphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one (CID 90225400) is (E)-1-[5-(3-methoxyphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one.

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

The canonical SMILES for (E)-1-[5-(3-methoxyphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one is C=C1CCc2cc(/C=C/C(=O)N3CC=C(c4cccc(OC)c4)CCC3)cnc2N1.

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

The InChIKey is IXAWALLOWNMHQZ-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-18-8-10-22-15-19(17-26-25(22)27-18)9-11-24(29)28-13-4-6-20(12-14-28)21-5-3-7-23(16-21)30-2/h3,5,7,9,11-12,15-17H,1,4,6,8,10,13-14H2,2H3,(H,26,27)/b11-9+.

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

(E)-1-[5-(3-methoxyphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one has a molecular weight of 401.51 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-(3-methoxyphenyl)-2,3,4,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 90225400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).