(1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene

C21H17F2N — CID 10567773

IUPAC(1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESFc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2[C@@H]2CC[C@H]3C2)cc1
InChIInChI=1S/C21H17F2N/c22-16-7-3-12(4-8-16)20-18-14-1-2-15(11-14)19(18)21(24-20)13-5-9-17(23)10-6-13/h3-10,14-15,24H,1-2,11H2/t14-,15+
InChIKeyBVZXSBMLTOYNIL-GASCZTMLSA-N
MW321.37 g/mol
LogP5.99
Rot. Bonds2

About (1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene

(1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene (PubChem CID 10567773) has the molecular formula C21H17F2N and a molecular weight of 321.37 g/mol. Its IUPAC name is (1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene.

Molecular Properties

Compound Name(1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene
PubChem CID10567773
Molecular FormulaC21H17F2N
Molecular Weight321.37 g/mol
Exact Mass321.13
IUPAC Name(1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene
SMILESFc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2[C@@H]2CC[C@H]3C2)cc1
InChIInChI=1S/C21H17F2N/c22-16-7-3-12(4-8-16)20-18-14-1-2-15(11-14)19(18)21(24-20)13-5-9-17(23)10-6-13/h3-10,14-15,24H,1-2,11H2/t14-,15+
InChIKeyBVZXSBMLTOYNIL-GASCZTMLSA-N
XLogP5.99
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.37
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze (1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The IUPAC name of (1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene (CID 10567773) is (1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene.
What is the SMILES notation for (1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The canonical SMILES for (1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene is Fc1ccc(-c2[nH]c(-c3ccc(F)cc3)c3c2[C@@H]2CC[C@H]3C2)cc1.
What is the InChIKey of (1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene?
The InChIKey is BVZXSBMLTOYNIL-GASCZTMLSA-N. The full InChI is InChI=1S/C21H17F2N/c22-16-7-3-12(4-8-16)20-18-14-1-2-15(11-14)19(18)21(24-20)13-5-9-17(23)10-6-13/h3-10,14-15,24H,1-2,11H2/t14-,15+.
What are the key properties of (1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene?
(1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene has a molecular weight of 321.37 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-3,5-bis(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene is sourced from PubChem (CID 10567773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).