5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C18H18N4O2 — CID 2813279

IUPAC5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCCCCN1Cc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1=O
InChIInChI=1S/C18H18N4O2/c1-2-3-9-21-11-13-16(18(21)24)19-15-10-14(20-22(15)17(13)23)12-7-5-4-6-8-12/h4-8,10,20H,2-3,9,11H2,1H3
InChIKeyLYDHPCCGXZZPIB-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.45
Rot. Bonds4

About 5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 2813279) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID2813279
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCCCCN1Cc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1=O
InChIInChI=1S/C18H18N4O2/c1-2-3-9-21-11-13-16(18(21)24)19-15-10-14(20-22(15)17(13)23)12-7-5-4-6-8-12/h4-8,10,20H,2-3,9,11H2,1H3
InChIKeyLYDHPCCGXZZPIB-UHFFFAOYSA-N
XLogP2.45
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 2813279) is 5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is CCCCN1Cc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1=O.
What is the InChIKey of 5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is LYDHPCCGXZZPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-2-3-9-21-11-13-16(18(21)24)19-15-10-14(20-22(15)17(13)23)12-7-5-4-6-8-12/h4-8,10,20H,2-3,9,11H2,1H3.
What are the key properties of 5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 322.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-11-phenyl-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 2813279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).