1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one

C27H23F2N7O — CID 177288598

About 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one

1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one (PubChem CID 177288598) has the molecular formula C27H23F2N7O and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one.

Molecular Properties

• Compound Name: 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one
• PubChem CID: 177288598
• Molecular Formula: C27H23F2N7O
• Molecular Weight: 499.53 g/mol
• Exact Mass: 499.19
• IUPAC Name: 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5cnncc5c4F)c2=O)[C@@H]2CC[C@H](C3)N2)cc(C)c1F
• InChI: InChI=1S/C27H23F2N7O/c1-14-9-18(10-15(2)24(14)28)36-26(23-20-5-4-17(32-20)11-21(23)33-36)35-8-7-34(27(35)37)22-6-3-16-12-30-31-13-19(16)25(22)29/h3,6-10,12-13,17,20,32H,4-5,11H2,1-2H3/t17-,20+/m1/s1
• InChIKey: UWDDIQVSKNMZIL-XLIONFOSSA-N
• XLogP: 4.00
• TPSA: 82.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.53
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one?

The IUPAC name of 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one (CID 177288598) is 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one.

What is the SMILES notation for 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one?

The canonical SMILES for 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5cnncc5c4F)c2=O)[C@@H]2CC[C@H](C3)N2)cc(C)c1F.

What is the InChIKey of 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one?

The InChIKey is UWDDIQVSKNMZIL-XLIONFOSSA-N. The full InChI is InChI=1S/C27H23F2N7O/c1-14-9-18(10-15(2)24(14)28)36-26(23-20-5-4-17(32-20)11-21(23)33-36)35-8-7-34(27(35)37)22-6-3-16-12-30-31-13-19(16)25(22)29/h3,6-10,12-13,17,20,32H,4-5,11H2,1-2H3/t17-,20+/m1/s1.

What are the key properties of 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one?

1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one has a molecular weight of 499.53 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(5-fluorophthalazin-6-yl)imidazol-2-one is sourced from PubChem (CID 177288598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).