(1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C22H27N5O3 — CID 171914391

IUPAC(1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NC1CC1)[C@H]1[C@H]2C[C@H](CN(Cc3cccc4nonc34)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H27N5O3/c28-19-6-2-5-18-14-9-15(21(27(18)19)22(29)23-16-7-8-16)12-26(11-14)10-13-3-1-4-17-20(13)25-30-24-17/h1,3-4,14-16,18,21H,2,5-12H2,(H,23,29)/t14-,15+,18+,21-/m1/s1
InChIKeyUVXBEYMLJFJFKV-ZUEQLIKTSA-N
MW409.49 g/mol
LogP1.70
Rot. Bonds4

About (1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171914391) has the molecular formula C22H27N5O3 and a molecular weight of 409.49 g/mol. Its IUPAC name is (1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171914391
Molecular FormulaC22H27N5O3
Molecular Weight409.49 g/mol
Exact Mass409.21
IUPAC Name(1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NC1CC1)[C@H]1[C@H]2C[C@H](CN(Cc3cccc4nonc34)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H27N5O3/c28-19-6-2-5-18-14-9-15(21(27(18)19)22(29)23-16-7-8-16)12-26(11-14)10-13-3-1-4-17-20(13)25-30-24-17/h1,3-4,14-16,18,21H,2,5-12H2,(H,23,29)/t14-,15+,18+,21-/m1/s1
InChIKeyUVXBEYMLJFJFKV-ZUEQLIKTSA-N
XLogP1.70
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-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,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171914391) is (1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is O=C(NC1CC1)[C@H]1[C@H]2C[C@H](CN(Cc3cccc4nonc34)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is UVXBEYMLJFJFKV-ZUEQLIKTSA-N. The full InChI is InChI=1S/C22H27N5O3/c28-19-6-2-5-18-14-9-15(21(27(18)19)22(29)23-16-7-8-16)12-26(11-14)10-13-3-1-4-17-20(13)25-30-24-17/h1,3-4,14-16,18,21H,2,5-12H2,(H,23,29)/t14-,15+,18+,21-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-11-(2,1,3-benzoxadiazol-4-ylmethyl)-N-cyclopropyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171914391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).