6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

C22H23N3O3 — CID 118710277

About 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one

6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (PubChem CID 118710277) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

Molecular Properties

• Compound Name: 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• PubChem CID: 118710277
• Molecular Formula: C22H23N3O3
• Molecular Weight: 377.44 g/mol
• Exact Mass: 377.17
• IUPAC Name: 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one
• SMILES: Cc1cccc(OCC2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)c1
• InChI: InChI=1S/C22H23N3O3/c1-15-3-2-4-19(9-15)28-14-17-12-25(13-17)21(27)8-5-16-10-18-6-7-20(26)24-22(18)23-11-16/h2-5,8-11,17H,6-7,12-14H2,1H3,(H,23,24,26)/b8-5+
• InChIKey: OBLNTTPMAPILBY-VMPITWQZSA-N
• XLogP: 2.83
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.44
LogP ≤ 5	2.83
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 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The IUPAC name of 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one (CID 118710277) is 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one.

What is the SMILES notation for 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The canonical SMILES for 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is Cc1cccc(OCC2CN(C(=O)/C=C/c3cnc4c(c3)CCC(=O)N4)C2)c1.

What is the InChIKey of 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

The InChIKey is OBLNTTPMAPILBY-VMPITWQZSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-3-2-4-19(9-15)28-14-17-12-25(13-17)21(27)8-5-16-10-18-6-7-20(26)24-22(18)23-11-16/h2-5,8-11,17H,6-7,12-14H2,1H3,(H,23,24,26)/b8-5+.

What are the key properties of 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one?

6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one has a molecular weight of 377.44 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-3-[3-[(3-methylphenoxy)methyl]azetidin-1-yl]-3-oxoprop-1-enyl]-3,4-dihydro-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 118710277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).