1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

C26H23F2N7O — CID 177359011

IUPAC1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H]2CC(C3)N2)cc(C)c1F
InChIInChI=1S/C26H23F2N7O/c1-13-8-16(9-14(2)23(13)27)35-25(22-18-10-15(30-18)11-19(22)31-35)34-7-6-33(26(34)36)21-5-4-20-17(24(21)28)12-29-32(20)3/h4-9,12,15,18,30H,10-11H2,1-3H3/t15?,18-/m1/s1
InChIKeyRNNYJIHTMLZSLS-KPMSDPLLSA-N
MW487.51 g/mol
LogP3.55
Rot. Bonds3

About 1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (PubChem CID 177359011) has the molecular formula C26H23F2N7O and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

Molecular Properties

Compound Name1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
PubChem CID177359011
Molecular FormulaC26H23F2N7O
Molecular Weight487.51 g/mol
Exact Mass487.19
IUPAC Name1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H]2CC(C3)N2)cc(C)c1F
InChIInChI=1S/C26H23F2N7O/c1-13-8-16(9-14(2)23(13)27)35-25(22-18-10-15(30-18)11-19(22)31-35)34-7-6-33(26(34)36)21-5-4-20-17(24(21)28)12-29-32(20)3/h4-9,12,15,18,30H,10-11H2,1-3H3/t15?,18-/m1/s1
InChIKeyRNNYJIHTMLZSLS-KPMSDPLLSA-N
XLogP3.55
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-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-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The IUPAC name of 1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (CID 177359011) is 1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.
What is the SMILES notation for 1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The canonical SMILES for 1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-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)[C@H]2CC(C3)N2)cc(C)c1F.
What is the InChIKey of 1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The InChIKey is RNNYJIHTMLZSLS-KPMSDPLLSA-N. The full InChI is InChI=1S/C26H23F2N7O/c1-13-8-16(9-14(2)23(13)27)35-25(22-18-10-15(30-18)11-19(22)31-35)34-7-6-33(26(34)36)21-5-4-20-17(24(21)28)12-29-32(20)3/h4-9,12,15,18,30H,10-11H2,1-3H3/t15?,18-/m1/s1.
What are the key properties of 1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one has a molecular weight of 487.51 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,9-triazatricyclo[6.1.1.02,6]deca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is sourced from PubChem (CID 177359011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).