11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one

C18H16N4O — CID 752633

IUPAC11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one
SMILESCc1c2cnc3nn(-c4ccccc4)c(=O)c-3cc2c(C)n1C
InChIInChI=1S/C18H16N4O/c1-11-14-9-15-17(19-10-16(14)12(2)21(11)3)20-22(18(15)23)13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKeyBMRSMMHLFIZFGR-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.84
Rot. Bonds1

About 11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one

11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one (PubChem CID 752633) has the molecular formula C18H16N4O and a molecular weight of 304.35 g/mol. Its IUPAC name is 11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one.

Molecular Properties

Compound Name11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one
PubChem CID752633
Molecular FormulaC18H16N4O
Molecular Weight304.35 g/mol
Exact Mass304.13
IUPAC Name11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one
SMILESCc1c2cnc3nn(-c4ccccc4)c(=O)c-3cc2c(C)n1C
InChIInChI=1S/C18H16N4O/c1-11-14-9-15-17(19-10-16(14)12(2)21(11)3)20-22(18(15)23)13-7-5-4-6-8-13/h4-10H,1-3H3
InChIKeyBMRSMMHLFIZFGR-UHFFFAOYSA-N
XLogP2.84
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one?
The IUPAC name of 11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one (CID 752633) is 11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one.
What is the SMILES notation for 11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one?
The canonical SMILES for 11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one is Cc1c2cnc3nn(-c4ccccc4)c(=O)c-3cc2c(C)n1C.
What is the InChIKey of 11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one?
The InChIKey is BMRSMMHLFIZFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O/c1-11-14-9-15-17(19-10-16(14)12(2)21(11)3)20-22(18(15)23)13-7-5-4-6-8-13/h4-10H,1-3H3.
What are the key properties of 11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one?
11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one has a molecular weight of 304.35 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,13-trimethyl-5-phenyl-5,6,8,12-tetrazatricyclo[8.3.0.03,7]trideca-1(13),2,6,8,10-pentaen-4-one is sourced from PubChem (CID 752633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).