8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone

C22H21BrFN3O4 — CID 57331590

IUPAC8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone
SMILESCN1C(=O)C2=C3CCN(Cc4ccc(F)cc4Br)C(=O)C3C(=O)C(=O)N2C12CCCC2
InChIInChI=1S/C22H21BrFN3O4/c1-25-20(30)17-14-6-9-26(11-12-4-5-13(24)10-15(12)23)19(29)16(14)18(28)21(31)27(17)22(25)7-2-3-8-22/h4-5,10,16H,2-3,6-9,11H2,1H3
InChIKeyZRUGFMCBYOOVGR-UHFFFAOYSA-N
MW490.33 g/mol
LogP2.34
Rot. Bonds2

About 8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone

8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone (PubChem CID 57331590) has the molecular formula C22H21BrFN3O4 and a molecular weight of 490.33 g/mol. Its IUPAC name is 8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone.

Molecular Properties

Compound Name8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone
PubChem CID57331590
Molecular FormulaC22H21BrFN3O4
Molecular Weight490.33 g/mol
Exact Mass489.07
IUPAC Name8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone
SMILESCN1C(=O)C2=C3CCN(Cc4ccc(F)cc4Br)C(=O)C3C(=O)C(=O)N2C12CCCC2
InChIInChI=1S/C22H21BrFN3O4/c1-25-20(30)17-14-6-9-26(11-12-4-5-13(24)10-15(12)23)19(29)16(14)18(28)21(31)27(17)22(25)7-2-3-8-22/h4-5,10,16H,2-3,6-9,11H2,1H3
InChIKeyZRUGFMCBYOOVGR-UHFFFAOYSA-N
XLogP2.34
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.33
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone?
The IUPAC name of 8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone (CID 57331590) is 8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone.
What is the SMILES notation for 8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone?
The canonical SMILES for 8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone is CN1C(=O)C2=C3CCN(Cc4ccc(F)cc4Br)C(=O)C3C(=O)C(=O)N2C12CCCC2.
What is the InChIKey of 8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone?
The InChIKey is ZRUGFMCBYOOVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrFN3O4/c1-25-20(30)17-14-6-9-26(11-12-4-5-13(24)10-15(12)23)19(29)16(14)18(28)21(31)27(17)22(25)7-2-3-8-22/h4-5,10,16H,2-3,6-9,11H2,1H3.
What are the key properties of 8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone?
8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone has a molecular weight of 490.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-bromo-4-fluorophenyl)methyl]-2-methylspiro[9,10-dihydro-6aH-imidazo[5,1-a][2,6]naphthyridine-3,1'-cyclopentane]-1,5,6,7-tetrone is sourced from PubChem (CID 57331590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).