(1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

C24H28FN — CID 118718002

IUPAC(1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESC=C(C)C[C@H]1[C@H]2c3ccccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
InChIInChI=1S/C24H28FN/c1-16(2)12-21-23-20-11-6-5-10-19(20)22(14-24(23,3)4)26(21)15-17-8-7-9-18(25)13-17/h5-11,13,21-23H,1,12,14-15H2,2-4H3/t21-,22-,23+/m0/s1
InChIKeyJRZVZOJLFGFLMZ-RJGXRXQPSA-N
MW349.49 g/mol
LogP6.23
Rot. Bonds4

About (1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene

(1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene (PubChem CID 118718002) has the molecular formula C24H28FN and a molecular weight of 349.49 g/mol. Its IUPAC name is (1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
PubChem CID118718002
Molecular FormulaC24H28FN
Molecular Weight349.49 g/mol
Exact Mass349.22
IUPAC Name(1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene
SMILESC=C(C)C[C@H]1[C@H]2c3ccccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1
InChIInChI=1S/C24H28FN/c1-16(2)12-21-23-20-11-6-5-10-19(20)22(14-24(23,3)4)26(21)15-17-8-7-9-18(25)13-17/h5-11,13,21-23H,1,12,14-15H2,2-4H3/t21-,22-,23+/m0/s1
InChIKeyJRZVZOJLFGFLMZ-RJGXRXQPSA-N
XLogP6.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.49
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene (CID 118718002) is (1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene is C=C(C)C[C@H]1[C@H]2c3ccccc3[C@H](CC2(C)C)N1Cc1cccc(F)c1.
What is the InChIKey of (1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
The InChIKey is JRZVZOJLFGFLMZ-RJGXRXQPSA-N. The full InChI is InChI=1S/C24H28FN/c1-16(2)12-21-23-20-11-6-5-10-19(20)22(14-24(23,3)4)26(21)15-17-8-7-9-18(25)13-17/h5-11,13,21-23H,1,12,14-15H2,2-4H3/t21-,22-,23+/m0/s1.
What are the key properties of (1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene?
(1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene has a molecular weight of 349.49 g/mol, XLogP of 6.23, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8S,10S)-9-[(3-fluorophenyl)methyl]-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 118718002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).