(1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

C13H14N4O2 — CID 98850278

IUPAC(1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc2n[nH]nc2c1)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C13H14N4O2/c18-13(9-6-8-2-4-12(9)19-8)14-7-1-3-10-11(5-7)16-17-15-10/h1,3,5,8-9,12H,2,4,6H2,(H,14,18)(H,15,16,17)/t8-,9-,12-/m1/s1
InChIKeyVTAKRMKBVXYMQB-KBVBSXBZSA-N
MW258.28 g/mol
LogP1.46
Rot. Bonds2

About (1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide

(1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 98850278) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID98850278
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(Nc1ccc2n[nH]nc2c1)[C@@H]1C[C@H]2CC[C@H]1O2
InChIInChI=1S/C13H14N4O2/c18-13(9-6-8-2-4-12(9)19-8)14-7-1-3-10-11(5-7)16-17-15-10/h1,3,5,8-9,12H,2,4,6H2,(H,14,18)(H,15,16,17)/t8-,9-,12-/m1/s1
InChIKeyVTAKRMKBVXYMQB-KBVBSXBZSA-N
XLogP1.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide (CID 98850278) is (1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is O=C(Nc1ccc2n[nH]nc2c1)[C@@H]1C[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is VTAKRMKBVXYMQB-KBVBSXBZSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-13(9-6-8-2-4-12(9)19-8)14-7-1-3-10-11(5-7)16-17-15-10/h1,3,5,8-9,12H,2,4,6H2,(H,14,18)(H,15,16,17)/t8-,9-,12-/m1/s1.
What are the key properties of (1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide?
(1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 258.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R)-N-(2H-benzotriazol-5-yl)-7-oxabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 98850278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).