(10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde

C18H17N3O3 — CID 155409419

IUPAC(10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde
SMILESO=C[C@@H]1C/C=C/CCOc2ccnc(n2)-c2ccccc2C(=O)N1
InChIInChI=1S/C18H17N3O3/c22-12-13-6-2-1-5-11-24-16-9-10-19-17(21-16)14-7-3-4-8-15(14)18(23)20-13/h1-4,7-10,12-13H,5-6,11H2,(H,20,23)/b2-1+/t13-/m0/s1
InChIKeyCBVUVSFNPJCECJ-AORQRIRUSA-N
MW323.35 g/mol
LogP2.17
Rot. Bonds1

About (10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde

(10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde (PubChem CID 155409419) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde.

Molecular Properties

Compound Name(10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde
PubChem CID155409419
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde
SMILESO=C[C@@H]1C/C=C/CCOc2ccnc(n2)-c2ccccc2C(=O)N1
InChIInChI=1S/C18H17N3O3/c22-12-13-6-2-1-5-11-24-16-9-10-19-17(21-16)14-7-3-4-8-15(14)18(23)20-13/h1-4,7-10,12-13H,5-6,11H2,(H,20,23)/b2-1+/t13-/m0/s1
InChIKeyCBVUVSFNPJCECJ-AORQRIRUSA-N
XLogP2.17
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde 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 (10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde?
The IUPAC name of (10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde (CID 155409419) is (10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde.
What is the SMILES notation for (10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde?
The canonical SMILES for (10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde is O=C[C@@H]1C/C=C/CCOc2ccnc(n2)-c2ccccc2C(=O)N1.
What is the InChIKey of (10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde?
The InChIKey is CBVUVSFNPJCECJ-AORQRIRUSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-12-13-6-2-1-5-11-24-16-9-10-19-17(21-16)14-7-3-4-8-15(14)18(23)20-13/h1-4,7-10,12-13H,5-6,11H2,(H,20,23)/b2-1+/t13-/m0/s1.
What are the key properties of (10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde?
(10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde has a molecular weight of 323.35 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,12E)-8-oxo-16-oxa-9,20,21-triazatricyclo[15.3.1.02,7]henicosa-1(20),2,4,6,12,17(21),18-heptaene-10-carbaldehyde is sourced from PubChem (CID 155409419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).