3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one

C31H28ClFN4O2 — CID 146323949

About 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one

3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one (PubChem CID 146323949) has the molecular formula C31H28ClFN4O2 and a molecular weight of 543.04 g/mol. Its IUPAC name is 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one.

Molecular Properties

• Compound Name: 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one
• PubChem CID: 146323949
• Molecular Formula: C31H28ClFN4O2
• Molecular Weight: 543.04 g/mol
• Exact Mass: 542.19
• IUPAC Name: 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one
• SMILES: C=CC(=O)N1CC(C)N(C2=NC(=O)C3(Cc4ccccc4C3)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C
• InChI: InChI=1S/C31H28ClFN4O2/c1-4-26(38)36-16-19(3)37(17-18(36)2)29-23-13-24(32)27(22-11-7-8-12-25(22)33)34-28(23)31(30(39)35-29)14-20-9-5-6-10-21(20)15-31/h4-13,18-19H,1,14-17H2,2-3H3
• InChIKey: IXUUSAQQYCDCML-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 65.87 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.04
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
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 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one?

The IUPAC name of 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one (CID 146323949) is 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one.

What is the SMILES notation for 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one?

The canonical SMILES for 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one is C=CC(=O)N1CC(C)N(C2=NC(=O)C3(Cc4ccccc4C3)c3nc(-c4ccccc4F)c(Cl)cc32)CC1C.

What is the InChIKey of 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one?

The InChIKey is IXUUSAQQYCDCML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN4O2/c1-4-26(38)36-16-19(3)37(17-18(36)2)29-23-13-24(32)27(22-11-7-8-12-25(22)33)34-28(23)31(30(39)35-29)14-20-9-5-6-10-21(20)15-31/h4-13,18-19H,1,14-17H2,2-3H3.

What are the key properties of 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one?

3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one has a molecular weight of 543.04 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3'-chloro-5'-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-2'-(2-fluorophenyl)spiro[1,3-dihydroindene-2,8'-1,6-naphthyridine]-7'-one is sourced from PubChem (CID 146323949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).