(7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C12H13NO3 — CID 53684042

IUPAC(7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC1[C@@H]2C=CC1C3=C(N(C(=C23)O)CC4CO4)O
InChIInChI=1S/C12H13NO3/c14-11-9-6-1-2-7(3-6)10(9)12(15)13(11)4-8-5-16-8/h1-2,6-8,14-15H,3-5H2/t6-,7?,8?/m0/s1
InChIKeyBIQBNAIFWDNLHS-KKMMWDRVSA-N
MW219.24 g/mol
LogP1.20
Rot. Bonds2

About (7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 53684042) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID53684042
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESC1[C@@H]2C=CC1C3=C(N(C(=C23)O)CC4CO4)O
InChIInChI=1S/C12H13NO3/c14-11-9-6-1-2-7(3-6)10(9)12(15)13(11)4-8-5-16-8/h1-2,6-8,14-15H,3-5H2/t6-,7?,8?/m0/s1
InChIKeyBIQBNAIFWDNLHS-KKMMWDRVSA-N
XLogP1.20
TPSA57.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity321

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-Hydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53869288
2-(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)acetic acid
CID 123433461
4-[2-Hydroxy-3-(4-methylpiperazin-1-yl)propyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53652004
4-(2-Ethylheptyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53684006
2-(Oxiran-2-ylmethyl)-4,5-dihydroisoindole-1,3-diol
CID 53713007
4-Octan-3-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53714096
4-(2-Ethylhexyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53715431
4-Pent-4-en-2-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53751710
4-[1-(2-Hydroxyethoxy)-5-methylhex-5-en-3-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53765582
3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-4-carbonitrile
CID 53807520
4-Hepta-1,6-dien-4-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53835179
1,4-Bis(prop-2-enyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 53849922

Frequently Asked Questions

What is the IUPAC name of (7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 53684042) is (7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is C1[C@@H]2C=CC1C3=C(N(C(=C23)O)CC4CO4)O.
What is the InChIKey of (7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is BIQBNAIFWDNLHS-KKMMWDRVSA-N. The full InChI is InChI=1S/C12H13NO3/c14-11-9-6-1-2-7(3-6)10(9)12(15)13(11)4-8-5-16-8/h1-2,6-8,14-15H,3-5H2/t6-,7?,8?/m0/s1.
What are the key properties of (7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 219.24 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-(oxiran-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 53684042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).