(1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C10H11FN2 — CID 170521908

IUPAC(1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFc1cc2c(cn1)[C@@H]1CC[C@H](C2)N1
InChIInChI=1S/C10H11FN2/c11-10-4-6-3-7-1-2-9(13-7)8(6)5-12-10/h4-5,7,9,13H,1-3H2/t7-,9+/m1/s1
InChIKeyDWTFTOFWQNDLCA-APPZFPTMSA-N
MW178.21 g/mol
LogP1.57
Rot. Bonds

About (1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 170521908) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is (1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID170521908
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name(1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFc1cc2c(cn1)[C@@H]1CC[C@H](C2)N1
InChIInChI=1S/C10H11FN2/c11-10-4-6-3-7-1-2-9(13-7)8(6)5-12-10/h4-5,7,9,13H,1-3H2/t7-,9+/m1/s1
InChIKeyDWTFTOFWQNDLCA-APPZFPTMSA-N
XLogP1.57
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

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(R)-Nornicotine
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(+-)-1,2,3,6-Tetrahydro-2,3'-bipyridine
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3-((2R)-Piperidin-2-Yl)Pyridine
CID 641266
(S)-nicotinium(1+)
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(R)-(+)-Anatabine
CID 12306779

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 170521908) is (1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Fc1cc2c(cn1)[C@@H]1CC[C@H](C2)N1.
What is the InChIKey of (1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is DWTFTOFWQNDLCA-APPZFPTMSA-N. The full InChI is InChI=1S/C10H11FN2/c11-10-4-6-3-7-1-2-9(13-7)8(6)5-12-10/h4-5,7,9,13H,1-3H2/t7-,9+/m1/s1.
What are the key properties of (1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 178.21 g/mol, XLogP of 1.57, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-5-fluoro-4,12-diazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 170521908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).