(1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol

C15H16N2O2 — CID 102511473

IUPAC(1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@H]1c1nn(Cc3ccccc3)cc12
InChIInChI=1S/C15H16N2O2/c18-14-10-6-11(15(14)19)13-12(10)8-17(16-13)7-9-4-2-1-3-5-9/h1-5,8,10-11,14-15,18-19H,6-7H2/t10-,11+,14-,15+/m1/s1
InChIKeyUMBCKAVHQPMJAB-BVIHXZOGSA-N
MW256.30 g/mol
LogP1.24
Rot. Bonds2

About (1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol

(1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol (PubChem CID 102511473) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is (1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol.

Molecular Properties

Compound Name(1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol
PubChem CID102511473
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name(1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol
SMILESO[C@@H]1[C@H](O)[C@@H]2C[C@H]1c1nn(Cc3ccccc3)cc12
InChIInChI=1S/C15H16N2O2/c18-14-10-6-11(15(14)19)13-12(10)8-17(16-13)7-9-4-2-1-3-5-9/h1-5,8,10-11,14-15,18-19H,6-7H2/t10-,11+,14-,15+/m1/s1
InChIKeyUMBCKAVHQPMJAB-BVIHXZOGSA-N
XLogP1.24
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,7R,8R,12S)-3-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene
CID 134969848
(1S,7R,8R,12S)-4-benzyl-10,10-dimethyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene
CID 134969849
(1S,7R,8R,9S)-3-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-8,9-diol
CID 21577429
3-Methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-8,9-diol
CID 73803086
[(4R,6S)-2-benzyl-6-(hydroxymethyl)-5,6-dihydro-4H-cyclopenta[c]pyrazol-4-yl]methanol
CID 102511471
4-Methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol
CID 73803094
(1S,7R,8R,9S)-3-ethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2(6),4-diene-8,9-diol
CID 21577428
(1S,7R,8R,9S)-4-ethyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol
CID 21577436
(1S,7R,8R,9S)-4-methyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol
CID 21577437
(1S,7R,8R,12S)-10,10-dimethyl-3-phenyl-9,11-dioxa-3,4-diazatetracyclo[5.5.1.02,6.08,12]trideca-2(6),4-diene
CID 101399870

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol?
The IUPAC name of (1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol (CID 102511473) is (1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol.
What is the SMILES notation for (1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol?
The canonical SMILES for (1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol is O[C@@H]1[C@H](O)[C@@H]2C[C@H]1c1nn(Cc3ccccc3)cc12.
What is the InChIKey of (1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol?
The InChIKey is UMBCKAVHQPMJAB-BVIHXZOGSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-14-10-6-11(15(14)19)13-12(10)8-17(16-13)7-9-4-2-1-3-5-9/h1-5,8,10-11,14-15,18-19H,6-7H2/t10-,11+,14-,15+/m1/s1.
What are the key properties of (1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol?
(1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol has a molecular weight of 256.30 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8R,9S)-4-benzyl-3,4-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-diol is sourced from PubChem (CID 102511473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).