10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione

C20H16N2O3 — CID 42632427

IUPAC10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione
SMILESCC1(C)CC(=O)c2nc3ccccc3nc2-c2ccccc2C(=O)O1
InChIInChI=1S/C20H16N2O3/c1-20(2)11-16(23)18-17(21-14-9-5-6-10-15(14)22-18)12-7-3-4-8-13(12)19(24)25-20/h3-10H,11H2,1-2H3
InChIKeyFKVHNIDETFYCSU-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.82
Rot. Bonds

About 10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione

10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione (PubChem CID 42632427) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione.

Molecular Properties

Compound Name10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione
PubChem CID42632427
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione
SMILESCC1(C)CC(=O)c2nc3ccccc3nc2-c2ccccc2C(=O)O1
InChIInChI=1S/C20H16N2O3/c1-20(2)11-16(23)18-17(21-14-9-5-6-10-15(14)22-18)12-7-3-4-8-13(12)19(24)25-20/h3-10H,11H2,1-2H3
InChIKeyFKVHNIDETFYCSU-UHFFFAOYSA-N
XLogP3.82
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione?
The IUPAC name of 10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione (CID 42632427) is 10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione.
What is the SMILES notation for 10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione?
The canonical SMILES for 10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione is CC1(C)CC(=O)c2nc3ccccc3nc2-c2ccccc2C(=O)O1.
What is the InChIKey of 10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione?
The InChIKey is FKVHNIDETFYCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-20(2)11-16(23)18-17(21-14-9-5-6-10-15(14)22-18)12-7-3-4-8-13(12)19(24)25-20/h3-10H,11H2,1-2H3.
What are the key properties of 10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione?
10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione has a molecular weight of 332.36 g/mol, XLogP of 3.82, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-dimethyl-9-oxa-14,21-diazatetracyclo[11.8.0.02,7.015,20]henicosa-1(21),2,4,6,13,15,17,19-octaene-8,12-dione is sourced from PubChem (CID 42632427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).