(1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

C21H24FN — CID 134941424

IUPAC(1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC(C)[C@H]1c2nc(-c3ccccc3F)ccc2[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H24FN/c1-12(2)19-16-11-15(21(16,3)4)13-9-10-18(23-20(13)19)14-7-5-6-8-17(14)22/h5-10,12,15-16,19H,11H2,1-4H3/t15-,16+,19-/m1/s1
InChIKeyPWOBXUURZJRTIB-JTDSTZFVSA-N
MW309.43 g/mol
LogP5.77
Rot. Bonds2

About (1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene

(1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (PubChem CID 134941424) has the molecular formula C21H24FN and a molecular weight of 309.43 g/mol. Its IUPAC name is (1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
PubChem CID134941424
Molecular FormulaC21H24FN
Molecular Weight309.43 g/mol
Exact Mass309.19
IUPAC Name(1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene
SMILESCC(C)[C@H]1c2nc(-c3ccccc3F)ccc2[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C21H24FN/c1-12(2)19-16-11-15(21(16,3)4)13-9-10-18(23-20(13)19)14-7-5-6-8-17(14)22/h5-10,12,15-16,19H,11H2,1-4H3/t15-,16+,19-/m1/s1
InChIKeyPWOBXUURZJRTIB-JTDSTZFVSA-N
XLogP5.77
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The IUPAC name of (1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene (CID 134941424) is (1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene.
What is the SMILES notation for (1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The canonical SMILES for (1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is CC(C)[C@H]1c2nc(-c3ccccc3F)ccc2[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
The InChIKey is PWOBXUURZJRTIB-JTDSTZFVSA-N. The full InChI is InChI=1S/C21H24FN/c1-12(2)19-16-11-15(21(16,3)4)13-9-10-18(23-20(13)19)14-7-5-6-8-17(14)22/h5-10,12,15-16,19H,11H2,1-4H3/t15-,16+,19-/m1/s1.
What are the key properties of (1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene?
(1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene has a molecular weight of 309.43 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R,9S)-5-(2-fluorophenyl)-10,10-dimethyl-8-propan-2-yl-6-azatricyclo[7.1.1.02,7]undeca-2(7),3,5-triene is sourced from PubChem (CID 134941424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).