2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde

C20H20N2O2 — CID 87869917

IUPAC2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCO2
InChIInChI=1S/C20H20N2O2/c23-12-13-3-1-2-4-15(13)14-9-16-17-11-21-6-5-18(17)22-7-8-24-19(10-14)20(16)22/h1-4,9-10,12,17-18,21H,5-8,11H2/t17-,18-/m0/s1
InChIKeyFXMIDTOESZLMEF-ROUUACIJSA-N
MW320.39 g/mol
LogP2.82
Rot. Bonds2

About 2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde

2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde (PubChem CID 87869917) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde.

Molecular Properties

Compound Name2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde
PubChem CID87869917
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde
SMILESO=Cc1ccccc1-c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCO2
InChIInChI=1S/C20H20N2O2/c23-12-13-3-1-2-4-15(13)14-9-16-17-11-21-6-5-18(17)22-7-8-24-19(10-14)20(16)22/h1-4,9-10,12,17-18,21H,5-8,11H2/t17-,18-/m0/s1
InChIKeyFXMIDTOESZLMEF-ROUUACIJSA-N
XLogP2.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde 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 2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde?
The IUPAC name of 2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde (CID 87869917) is 2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde.
What is the SMILES notation for 2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde?
The canonical SMILES for 2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde is O=Cc1ccccc1-c1cc2c3c(c1)[C@@H]1CNCC[C@@H]1N3CCO2.
What is the InChIKey of 2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde?
The InChIKey is FXMIDTOESZLMEF-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20N2O2/c23-12-13-3-1-2-4-15(13)14-9-16-17-11-21-6-5-18(17)22-7-8-24-19(10-14)20(16)22/h1-4,9-10,12,17-18,21H,5-8,11H2/t17-,18-/m0/s1.
What are the key properties of 2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde?
2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde has a molecular weight of 320.39 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10R,15S)-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-7-yl]benzaldehyde is sourced from PubChem (CID 87869917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).