11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione

C23H17N5O3 — CID 46872791

IUPAC11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione
SMILESCn1c(=O)c2c3nnc(-c4ccccc4)c(-c4ccccc4)c3c(=O)[nH]c2n(C)c1=O
InChIInChI=1S/C23H17N5O3/c1-27-20-17(22(30)28(2)23(27)31)19-16(21(29)24-20)15(13-9-5-3-6-10-13)18(25-26-19)14-11-7-4-8-12-14/h3-12H,1-2H3,(H,24,29)
InChIKeyKFZBGDFMHAPDTB-UHFFFAOYSA-N
MW411.42 g/mol
LogP2.20
Rot. Bonds2

About 11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione

11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione (PubChem CID 46872791) has the molecular formula C23H17N5O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is 11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione.

Molecular Properties

Compound Name11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione
PubChem CID46872791
Molecular FormulaC23H17N5O3
Molecular Weight411.42 g/mol
Exact Mass411.13
IUPAC Name11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione
SMILESCn1c(=O)c2c3nnc(-c4ccccc4)c(-c4ccccc4)c3c(=O)[nH]c2n(C)c1=O
InChIInChI=1S/C23H17N5O3/c1-27-20-17(22(30)28(2)23(27)31)19-16(21(29)24-20)15(13-9-5-3-6-10-13)18(25-26-19)14-11-7-4-8-12-14/h3-12H,1-2H3,(H,24,29)
InChIKeyKFZBGDFMHAPDTB-UHFFFAOYSA-N
XLogP2.20
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione with MolForge

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Related Compounds

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6-benzyl-5-hydroxy-1,3-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione
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CID 97047647
3,5-dimethyl-11,12-diphenyl-3,5,8,10,13-pentazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4,6-dione
CID 133064236
1,3-dimethyl-6-(4-methylphenyl)-5-(2-oxo-1,3-dihydroindol-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-dione
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4-ethyl-3-phenyl-6H-pyridazino[4,3-c]quinolin-5-one
CID 91824336
2-methyl-4,5-diphenyl-1H-pyrimidin-6-one
CID 162219901
1,3-dimethyl-5-phenylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2826307
5-hydroxy-2-methyl-4,6-diphenylpyridazin-3-one
CID 54677994
14,16-dimethyl-11-phenyl-8-oxa-14,16,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,10,12(17)-hexaene-9,13,15-trione
CID 146036446

Frequently Asked Questions

What is the IUPAC name of 11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione?
The IUPAC name of 11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione (CID 46872791) is 11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione.
What is the SMILES notation for 11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione?
The canonical SMILES for 11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione is Cn1c(=O)c2c3nnc(-c4ccccc4)c(-c4ccccc4)c3c(=O)[nH]c2n(C)c1=O.
What is the InChIKey of 11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione?
The InChIKey is KFZBGDFMHAPDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3/c1-27-20-17(22(30)28(2)23(27)31)19-16(21(29)24-20)15(13-9-5-3-6-10-13)18(25-26-19)14-11-7-4-8-12-14/h3-12H,1-2H3,(H,24,29).
What are the key properties of 11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione?
11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione has a molecular weight of 411.42 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11,13-dimethyl-5,6-diphenyl-3,4,9,11,13-pentazatricyclo[8.4.0.02,7]tetradeca-1(10),2,4,6-tetraene-8,12,14-trione is sourced from PubChem (CID 46872791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).