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

C27H27ClFN3O5 — CID 123260011

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

8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(3-hydroxybutyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-ene]-1,5,7-trione (PubChem CID 123260011) has the molecular formula C27H27ClFN3O5 and a molecular weight of 527.98 g/mol. Its IUPAC name is 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(3-hydroxybutyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-ene]-1,5,7-trione.

Molecular Properties

• Compound Name: 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(3-hydroxybutyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-ene]-1,5,7-trione
• PubChem CID: 123260011
• Molecular Formula: C27H27ClFN3O5
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.16
• IUPAC Name: 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(3-hydroxybutyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-ene]-1,5,7-trione
• SMILES: CC(O)CCN1C(=O)c2c3c(c(O)c(=O)n2C12CCC1C=CC12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3
• InChI: InChI=1S/C27H27ClFN3O5/c1-14(33)7-11-31-25(36)22-17-8-10-30(13-15-2-5-20(29)19(28)12-15)24(35)21(17)23(34)26(37)32(22)27(31)9-6-16-3-4-18(16)27/h2-5,12,14,16,18,33-34H,6-11,13H2,1H3
• InChIKey: GJANXLBEXLWRAJ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 103.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(3-hydroxybutyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-ene]-1,5,7-trione (CID 123260011) is 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(3-hydroxybutyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-ene]-1,5,7-trione.

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

The canonical SMILES for 8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(3-hydroxybutyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-ene]-1,5,7-trione is CC(O)CCN1C(=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-(3-hydroxybutyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-ene]-1,5,7-trione?

The InChIKey is GJANXLBEXLWRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFN3O5/c1-14(33)7-11-31-25(36)22-17-8-10-30(13-15-2-5-20(29)19(28)12-15)24(35)21(17)23(34)26(37)32(22)27(31)9-6-16-3-4-18(16)27/h2-5,12,14,16,18,33-34H,6-11,13H2,1H3.

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

8-[(3-chloro-4-fluorophenyl)methyl]-6-hydroxy-2-(3-hydroxybutyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-ene]-1,5,7-trione has a molecular weight of 527.98 g/mol, XLogP of 3.02, 5 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-(3-hydroxybutyl)spiro[9,10-dihydroimidazo[5,1-a][2,6]naphthyridine-3,2'-bicyclo[3.2.0]hept-6-ene]-1,5,7-trione is sourced from PubChem (CID 123260011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).