1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

C28H27F2N7O — CID 177288991

IUPAC1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-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]2CCC[C@H](C3)N2)cc(C)c1F
InChIInChI=1S/C28H27F2N7O/c1-15-11-18(12-16(2)25(15)29)37-27(24-20-6-4-5-17(32-20)13-21(24)33-37)36-10-9-35(28(36)38)23-8-7-22-19(26(23)30)14-31-34(22)3/h7-12,14,17,20,32H,4-6,13H2,1-3H3/t17-,20+/m1/s1
InChIKeyVFFSSOWVGPULGY-XLIONFOSSA-N
MW515.57 g/mol
LogP4.33
Rot. Bonds3

About 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one

1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (PubChem CID 177288991) has the molecular formula C28H27F2N7O and a molecular weight of 515.57 g/mol. Its IUPAC name is 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.

Molecular Properties

Compound Name1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one
PubChem CID177288991
Molecular FormulaC28H27F2N7O
Molecular Weight515.57 g/mol
Exact Mass515.22
IUPAC Name1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-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]2CCC[C@H](C3)N2)cc(C)c1F
InChIInChI=1S/C28H27F2N7O/c1-15-11-18(12-16(2)25(15)29)37-27(24-20-6-4-5-17(32-20)13-21(24)33-37)36-10-9-35(28(36)38)23-8-7-22-19(26(23)30)14-31-34(22)3/h7-12,14,17,20,32H,4-6,13H2,1-3H3/t17-,20+/m1/s1
InChIKeyVFFSSOWVGPULGY-XLIONFOSSA-N
XLogP4.33
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-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-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The IUPAC name of 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one (CID 177288991) is 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one.
What is the SMILES notation for 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The canonical SMILES for 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-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]2CCC[C@H](C3)N2)cc(C)c1F.
What is the InChIKey of 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
The InChIKey is VFFSSOWVGPULGY-XLIONFOSSA-N. The full InChI is InChI=1S/C28H27F2N7O/c1-15-11-18(12-16(2)25(15)29)37-27(24-20-6-4-5-17(32-20)13-21(24)33-37)36-10-9-35(28(36)38)23-8-7-22-19(26(23)30)14-31-34(22)3/h7-12,14,17,20,32H,4-6,13H2,1-3H3/t17-,20+/m1/s1.
What are the key properties of 1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one?
1-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one has a molecular weight of 515.57 g/mol, XLogP of 4.33, 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)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-dien-3-yl]-3-(4-fluoro-1-methylindazol-5-yl)imidazol-2-one is sourced from PubChem (CID 177288991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).