(11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione

C21H20N2O3 — CID 71453416

IUPAC(11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione
SMILESO=C1C[C@H]2C3=CCO[C@H]4CC(=O)n5c(c(c6ccccc65)CCN1C3)[C@H]42
InChIInChI=1S/C21H20N2O3/c24-18-9-15-12-6-8-26-17-10-19(25)23-16-4-2-1-3-13(16)14(21(23)20(15)17)5-7-22(18)11-12/h1-4,6,15,17,20H,5,7-11H2/t15-,17-,20-/m0/s1
InChIKeyFUVSQOKQZJCZKI-KNBMTAEXSA-N
MW348.40 g/mol
LogP2.50
Rot. Bonds

About (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione

(11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione (PubChem CID 71453416) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione.

Molecular Properties

Compound Name(11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione
PubChem CID71453416
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name(11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione
SMILESO=C1C[C@H]2C3=CCO[C@H]4CC(=O)n5c(c(c6ccccc65)CCN1C3)[C@H]42
InChIInChI=1S/C21H20N2O3/c24-18-9-15-12-6-8-26-17-10-19(25)23-16-4-2-1-3-13(16)14(21(23)20(15)17)5-7-22(18)11-12/h1-4,6,15,17,20H,5,7-11H2/t15-,17-,20-/m0/s1
InChIKeyFUVSQOKQZJCZKI-KNBMTAEXSA-N
XLogP2.50
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione?
The IUPAC name of (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione (CID 71453416) is (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione.
What is the SMILES notation for (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione?
The canonical SMILES for (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione is O=C1C[C@H]2C3=CCO[C@H]4CC(=O)n5c(c(c6ccccc65)CCN1C3)[C@H]42.
What is the InChIKey of (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione?
The InChIKey is FUVSQOKQZJCZKI-KNBMTAEXSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-18-9-15-12-6-8-26-17-10-19(25)23-16-4-2-1-3-13(16)14(21(23)20(15)17)5-7-22(18)11-12/h1-4,6,15,17,20H,5,7-11H2/t15-,17-,20-/m0/s1.
What are the key properties of (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione?
(11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione has a molecular weight of 348.40 g/mol, XLogP of 2.50, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,20R,21R)-12-oxa-8,17-diazahexacyclo[15.5.2.02,7.08,22.011,21.015,20]tetracosa-1(22),2,4,6,14-pentaene-9,18-dione is sourced from PubChem (CID 71453416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).