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

C27H25F2N7O — CID 176644884

IUPAC1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)C2CCC(C3)N2)cc(C)c1F
InChIInChI=1S/C27H25F2N7O/c1-14-10-17(11-15(2)24(14)28)36-26(23-19-5-4-16(31-19)12-20(23)32-36)35-9-8-34(27(35)37)22-7-6-21-18(25(22)29)13-30-33(21)3/h6-11,13,16,19,31H,4-5,12H2,1-3H3
InChIKeyWJZAPCOBQOMFDZ-UHFFFAOYSA-N
MW501.54 g/mol
LogP3.94
Rot. Bonds3

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

1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (PubChem CID 176644884) has the molecular formula C27H25F2N7O and a molecular weight of 501.54 g/mol. Its IUPAC name is 1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

Molecular Properties

Compound Name1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
PubChem CID176644884
Molecular FormulaC27H25F2N7O
Molecular Weight501.54 g/mol
Exact Mass501.21
IUPAC Name1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)C2CCC(C3)N2)cc(C)c1F
InChIInChI=1S/C27H25F2N7O/c1-14-10-17(11-15(2)24(14)28)36-26(23-19-5-4-16(31-19)12-20(23)32-36)35-9-8-34(27(35)37)22-7-6-21-18(25(22)29)13-30-33(21)3/h6-11,13,16,19,31H,4-5,12H2,1-3H3
InChIKeyWJZAPCOBQOMFDZ-UHFFFAOYSA-N
XLogP3.94
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.54
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The IUPAC name of 1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (CID 176644884) is 1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.
What is the SMILES notation for 1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The canonical SMILES for 1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)C2CCC(C3)N2)cc(C)c1F.
What is the InChIKey of 1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The InChIKey is WJZAPCOBQOMFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N7O/c1-14-10-17(11-15(2)24(14)28)36-26(23-19-5-4-16(31-19)12-20(23)32-36)35-9-8-34(27(35)37)22-7-6-21-18(25(22)29)13-30-33(21)3/h6-11,13,16,19,31H,4-5,12H2,1-3H3.
What are the key properties of 1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one has a molecular weight of 501.54 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoro-3,5-dimethylphenyl)-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is sourced from PubChem (CID 176644884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).