8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione

C26H23ClFN3O5 — CID 123748164

About 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione

8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione (PubChem CID 123748164) has the molecular formula C26H23ClFN3O5 and a molecular weight of 511.94 g/mol. Its IUPAC name is 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione.

Molecular Properties

• Compound Name: 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione
• PubChem CID: 123748164
• Molecular Formula: C26H23ClFN3O5
• Molecular Weight: 511.94 g/mol
• Exact Mass: 511.13
• IUPAC Name: 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione
• SMILES: CC(O)CN1C(=O)c2c3c(c(O)c(=O)n2C12CCC1C#CC12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
• InChI: InChI=1S/C26H23ClFN3O5/c1-13(32)11-30-24(35)21-16-7-9-29(12-14-2-5-19(28)18(27)10-14)23(34)20(16)22(33)25(36)31(21)26(30)8-6-15-3-4-17(15)26/h2,5,10,13,15,17,32-33H,6-9,11-12H2,1H3
• InChIKey: VWBVNSVLTYXLRL-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 103.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.94
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione?

The IUPAC name of 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione (CID 123748164) is 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione.

What is the SMILES notation for 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione?

The canonical SMILES for 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione is CC(O)CN1C(=O)c2c3c(c(O)c(=O)n2C12CCC1C#CC12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3.

What is the InChIKey of 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione?

The InChIKey is VWBVNSVLTYXLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O5/c1-13(32)11-30-24(35)21-16-7-9-29(12-14-2-5-19(28)18(27)10-14)23(34)20(16)22(33)25(36)31(21)26(30)8-6-15-3-4-17(15)26/h2,5,10,13,15,17,32-33H,6-9,11-12H2,1H3.

What are the key properties of 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione?

8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione has a molecular weight of 511.94 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(2-hydroxypropyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-yne]-1,5,7-trione is sourced from PubChem (CID 123748164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).