(4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene

C20H24N2O2 — CID 125180793

IUPAC(4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene
SMILESCO[C@@H]1OCC=C2CN3CC[C@]45c6ccccc6N[C@@H]4[C@@H]1[C@H]2C[C@@H]35
InChIInChI=1S/C20H24N2O2/c1-23-19-17-13-10-16-20(7-8-22(16)11-12(13)6-9-24-19)14-4-2-3-5-15(14)21-18(17)20/h2-6,13,16-19,21H,7-11H2,1H3/t13-,16+,17-,18+,19+,20+/m0/s1
InChIKeyXRQDWVFNYVRONQ-NHTFYEETSA-N
MW324.42 g/mol
LogP2.37
Rot. Bonds1

About (4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene

(4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene (PubChem CID 125180793) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is (4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene.

Molecular Properties

Compound Name(4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene
PubChem CID125180793
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name(4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene
SMILESCO[C@@H]1OCC=C2CN3CC[C@]45c6ccccc6N[C@@H]4[C@@H]1[C@H]2C[C@@H]35
InChIInChI=1S/C20H24N2O2/c1-23-19-17-13-10-16-20(7-8-22(16)11-12(13)6-9-24-19)14-4-2-3-5-15(14)21-18(17)20/h2-6,13,16-19,21H,7-11H2,1H3/t13-,16+,17-,18+,19+,20+/m0/s1
InChIKeyXRQDWVFNYVRONQ-NHTFYEETSA-N
XLogP2.37
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene?
The IUPAC name of (4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene (CID 125180793) is (4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene.
What is the SMILES notation for (4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene?
The canonical SMILES for (4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene is CO[C@@H]1OCC=C2CN3CC[C@]45c6ccccc6N[C@@H]4[C@@H]1[C@H]2C[C@@H]35.
What is the InChIKey of (4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene?
The InChIKey is XRQDWVFNYVRONQ-NHTFYEETSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-23-19-17-13-10-16-20(7-8-22(16)11-12(13)6-9-24-19)14-4-2-3-5-15(14)21-18(17)20/h2-6,13,16-19,21H,7-11H2,1H3/t13-,16+,17-,18+,19+,20+/m0/s1.
What are the key properties of (4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene?
(4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene has a molecular weight of 324.42 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,12R,13S,14R,19R,21R)-14-methoxy-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,7,9,17-tetraene is sourced from PubChem (CID 125180793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).