(1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene

C17H20FN3O — CID 146455285

IUPAC(1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
SMILESCOc1cc(F)cc(-c2c3c(nn2C)[C@@H]2CCC[C@H](C3)N2)c1
InChIInChI=1S/C17H20FN3O/c1-21-17(10-6-11(18)8-13(7-10)22-2)14-9-12-4-3-5-15(19-12)16(14)20-21/h6-8,12,15,19H,3-5,9H2,1-2H3/t12-,15+/m1/s1
InChIKeyCLSSEJKSEIPPRT-DOMZBBRYSA-N
MW301.37 g/mol
LogP2.97
Rot. Bonds2

About (1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene

(1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene (PubChem CID 146455285) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is (1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene.

Molecular Properties

Compound Name(1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
PubChem CID146455285
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name(1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
SMILESCOc1cc(F)cc(-c2c3c(nn2C)[C@@H]2CCC[C@H](C3)N2)c1
InChIInChI=1S/C17H20FN3O/c1-21-17(10-6-11(18)8-13(7-10)22-2)14-9-12-4-3-5-15(19-12)16(14)20-21/h6-8,12,15,19H,3-5,9H2,1-2H3/t12-,15+/m1/s1
InChIKeyCLSSEJKSEIPPRT-DOMZBBRYSA-N
XLogP2.97
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
The IUPAC name of (1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene (CID 146455285) is (1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene.
What is the SMILES notation for (1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
The canonical SMILES for (1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene is COc1cc(F)cc(-c2c3c(nn2C)[C@@H]2CCC[C@H](C3)N2)c1.
What is the InChIKey of (1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
The InChIKey is CLSSEJKSEIPPRT-DOMZBBRYSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-21-17(10-6-11(18)8-13(7-10)22-2)14-9-12-4-3-5-15(19-12)16(14)20-21/h6-8,12,15,19H,3-5,9H2,1-2H3/t12-,15+/m1/s1.
What are the key properties of (1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
(1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene has a molecular weight of 301.37 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-(3-fluoro-5-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene is sourced from PubChem (CID 146455285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).