15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione

C22H14N2O3 — CID 70676626

IUPAC15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione
SMILESO=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H14N2O3/c25-21-18-12-17-16-9-5-4-8-15(16)10-11-19(17)27-20(18)23-22(26)24(21)13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyJURXTEOHXWYXJH-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.66
Rot. Bonds2

About 15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione

15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione (PubChem CID 70676626) has the molecular formula C22H14N2O3 and a molecular weight of 354.37 g/mol. Its IUPAC name is 15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione.

Molecular Properties

Compound Name15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione
PubChem CID70676626
Molecular FormulaC22H14N2O3
Molecular Weight354.37 g/mol
Exact Mass354.10
IUPAC Name15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione
SMILESO=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1Cc1ccccc1
InChIInChI=1S/C22H14N2O3/c25-21-18-12-17-16-9-5-4-8-15(16)10-11-19(17)27-20(18)23-22(26)24(21)13-14-6-2-1-3-7-14/h1-12H,13H2
InChIKeyJURXTEOHXWYXJH-UHFFFAOYSA-N
XLogP3.66
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione?
The IUPAC name of 15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione (CID 70676626) is 15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione.
What is the SMILES notation for 15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione?
The canonical SMILES for 15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione is O=c1nc2oc3ccc4ccccc4c3cc-2c(=O)n1Cc1ccccc1.
What is the InChIKey of 15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione?
The InChIKey is JURXTEOHXWYXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O3/c25-21-18-12-17-16-9-5-4-8-15(16)10-11-19(17)27-20(18)23-22(26)24(21)13-14-6-2-1-3-7-14/h1-12H,13H2.
What are the key properties of 15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione?
15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione has a molecular weight of 354.37 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-benzyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12,17-heptaene-14,16-dione is sourced from PubChem (CID 70676626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).