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

C17H19F2N3O — CID 146454992

IUPAC(1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
SMILESCOc1c(F)cc(-c2c3c(nn2C)[C@@H]2CCC[C@H](C3)N2)cc1F
InChIInChI=1S/C17H19F2N3O/c1-22-16(9-6-12(18)17(23-2)13(19)7-9)11-8-10-4-3-5-14(20-10)15(11)21-22/h6-7,10,14,20H,3-5,8H2,1-2H3/t10-,14+/m1/s1
InChIKeyRFBHMAPPFRZKMT-YGRLFVJLSA-N
MW319.36 g/mol
LogP3.11
Rot. Bonds2

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

(1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene (PubChem CID 146454992) has the molecular formula C17H19F2N3O and a molecular weight of 319.36 g/mol. Its IUPAC name is (1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene.

Molecular Properties

Compound Name(1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
PubChem CID146454992
Molecular FormulaC17H19F2N3O
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene
SMILESCOc1c(F)cc(-c2c3c(nn2C)[C@@H]2CCC[C@H](C3)N2)cc1F
InChIInChI=1S/C17H19F2N3O/c1-22-16(9-6-12(18)17(23-2)13(19)7-9)11-8-10-4-3-5-14(20-10)15(11)21-22/h6-7,10,14,20H,3-5,8H2,1-2H3/t10-,14+/m1/s1
InChIKeyRFBHMAPPFRZKMT-YGRLFVJLSA-N
XLogP3.11
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
The IUPAC name of (1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene (CID 146454992) is (1S,8R)-5-(3,5-difluoro-4-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-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
The canonical SMILES for (1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene is COc1c(F)cc(-c2c3c(nn2C)[C@@H]2CCC[C@H](C3)N2)cc1F.
What is the InChIKey of (1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
The InChIKey is RFBHMAPPFRZKMT-YGRLFVJLSA-N. The full InChI is InChI=1S/C17H19F2N3O/c1-22-16(9-6-12(18)17(23-2)13(19)7-9)11-8-10-4-3-5-14(20-10)15(11)21-22/h6-7,10,14,20H,3-5,8H2,1-2H3/t10-,14+/m1/s1.
What are the key properties of (1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene?
(1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene has a molecular weight of 319.36 g/mol, XLogP of 3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-5-(3,5-difluoro-4-methoxyphenyl)-4-methyl-3,4,12-triazatricyclo[6.3.1.02,6]dodeca-2,5-diene is sourced from PubChem (CID 146454992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).