3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one

C18H19N4O2+ — CID 7079567

IUPAC3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one
SMILESCC1(C)Cc2c(c(=O)n(-c3ccccc3)c3[nH+]cnc(N)c23)CO1
InChIInChI=1S/C18H18N4O2/c1-18(2)8-12-13(9-24-18)17(23)22(11-6-4-3-5-7-11)16-14(12)15(19)20-10-21-16/h3-7,10H,8-9H2,1-2H3,(H2,19,20,21)/p+1
InChIKeyKZICYUDNJKDUAX-UHFFFAOYSA-O
MW323.38 g/mol
LogP1.63
Rot. Bonds1

About 3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one

3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one (PubChem CID 7079567) has the molecular formula C18H19N4O2+ and a molecular weight of 323.38 g/mol. Its IUPAC name is 3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one.

Molecular Properties

Compound Name3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one
PubChem CID7079567
Molecular FormulaC18H19N4O2+
Molecular Weight323.38 g/mol
Exact Mass323.15
IUPAC Name3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one
SMILESCC1(C)Cc2c(c(=O)n(-c3ccccc3)c3[nH+]cnc(N)c23)CO1
InChIInChI=1S/C18H18N4O2/c1-18(2)8-12-13(9-24-18)17(23)22(11-6-4-3-5-7-11)16-14(12)15(19)20-10-21-16/h3-7,10H,8-9H2,1-2H3,(H2,19,20,21)/p+1
InChIKeyKZICYUDNJKDUAX-UHFFFAOYSA-O
XLogP1.63
TPSA84.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one?
The IUPAC name of 3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one (CID 7079567) is 3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one.
What is the SMILES notation for 3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one?
The canonical SMILES for 3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one is CC1(C)Cc2c(c(=O)n(-c3ccccc3)c3[nH+]cnc(N)c23)CO1.
What is the InChIKey of 3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one?
The InChIKey is KZICYUDNJKDUAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18N4O2/c1-18(2)8-12-13(9-24-18)17(23)22(11-6-4-3-5-7-11)16-14(12)15(19)20-10-21-16/h3-7,10H,8-9H2,1-2H3,(H2,19,20,21)/p+1.
What are the key properties of 3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one?
3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one has a molecular weight of 323.38 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-13,13-dimethyl-8-phenyl-12-oxa-4,8-diaza-6-azoniatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),3,5-tetraen-9-one is sourced from PubChem (CID 7079567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).