9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C28H24F3N5O — CID 123619906

About 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 123619906) has the molecular formula C28H24F3N5O and a molecular weight of 503.53 g/mol. Its IUPAC name is 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

• Compound Name: 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• PubChem CID: 123619906
• Molecular Formula: C28H24F3N5O
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.19
• IUPAC Name: 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
• SMILES: O=c1ccc2cnc3ccc(C4=CN=CCC4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H24F3N5O/c29-28(30,31)23-15-21(5-7-25(23)35-12-10-32-11-13-35)36-26(37)8-4-20-17-34-24-6-3-18(14-22(24)27(20)36)19-2-1-9-33-16-19/h3-9,14-17,32H,1-2,10-13H2
• InChIKey: XRGDBKLPZSKULZ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The IUPAC name of 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 123619906) is 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

What is the SMILES notation for 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The canonical SMILES for 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is O=c1ccc2cnc3ccc(C4=CN=CCC4)cc3c2n1-c1ccc(N2CCNCC2)c(C(F)(F)F)c1.

What is the InChIKey of 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

The InChIKey is XRGDBKLPZSKULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O/c29-28(30,31)23-15-21(5-7-25(23)35-12-10-32-11-13-35)36-26(37)8-4-20-17-34-24-6-3-18(14-22(24)27(20)36)19-2-1-9-33-16-19/h3-9,14-17,32H,1-2,10-13H2.

What are the key properties of 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?

9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 503.53 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 123619906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).