(1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C18H20N2 — CID 58123961

IUPAC(1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESc1ccc(CN2CC[C@@H]3C[C@H]2Cc2cccnc23)cc1
InChIInChI=1S/C18H20N2/c1-2-5-14(6-3-1)13-20-10-8-16-12-17(20)11-15-7-4-9-19-18(15)16/h1-7,9,16-17H,8,10-13H2/t16-,17-/m1/s1
InChIKeyQOQVSHKNMVXGCJ-IAGOWNOFSA-N
MW264.37 g/mol
LogP3.39
Rot. Bonds2

About (1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 58123961) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is (1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID58123961
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name(1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESc1ccc(CN2CC[C@@H]3C[C@H]2Cc2cccnc23)cc1
InChIInChI=1S/C18H20N2/c1-2-5-14(6-3-1)13-20-10-8-16-12-17(20)11-15-7-4-9-19-18(15)16/h1-7,9,16-17H,8,10-13H2/t16-,17-/m1/s1
InChIKeyQOQVSHKNMVXGCJ-IAGOWNOFSA-N
XLogP3.39
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 102539039
2-(1,3-dibenzylimidazolidin-2-yl)pyridine
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3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
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3-(1-benzylpiperidin-2-yl)-2-(2,5-dimethylpyrrol-1-yl)pyridine
CID 102541932
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1,6-diazatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
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(2S,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
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(2R,3R)-1-benzyl-3-fluoro-2-methylpyrrolidine
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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 58123961) is (1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is c1ccc(CN2CC[C@@H]3C[C@H]2Cc2cccnc23)cc1.
What is the InChIKey of (1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is QOQVSHKNMVXGCJ-IAGOWNOFSA-N. The full InChI is InChI=1S/C18H20N2/c1-2-5-14(6-3-1)13-20-10-8-16-12-17(20)11-15-7-4-9-19-18(15)16/h1-7,9,16-17H,8,10-13H2/t16-,17-/m1/s1.
What are the key properties of (1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 264.37 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-10-benzyl-3,10-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 58123961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).