4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

C19H21N3O4 — CID 162688946

IUPAC4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C1CCC(O)C2(C)c1ccccc1
InChIInChI=1S/C19H21N3O4/c1-19(12-6-4-3-5-7-12)14(24)8-9-15-20(2)18(26)16-17(25)13(23)10-11-21(16)22(15)19/h3-7,10-11,14-15,24-25H,8-9H2,1-2H3
InChIKeyJABYDONKVNHPHX-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.97
Rot. Bonds1

About 4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione

4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (PubChem CID 162688946) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
PubChem CID162688946
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Name4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione
SMILESCN1C(=O)c2c(O)c(=O)ccn2N2C1CCC(O)C2(C)c1ccccc1
InChIInChI=1S/C19H21N3O4/c1-19(12-6-4-3-5-7-12)14(24)8-9-15-20(2)18(26)16-17(25)13(23)10-11-21(16)22(15)19/h3-7,10-11,14-15,24-25H,8-9H2,1-2H3
InChIKeyJABYDONKVNHPHX-UHFFFAOYSA-N
XLogP0.97
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione with MolForge

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Related Compounds

RdRP-IN-3
CID 162640607
1-benzhydryl-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471579
(R)-12-(bis(4-fluorophenyl)methyl)-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione
CID 149948329
(3R)-2-benzhydryl-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 151214842
(R)-12-((S)-(3,4-difluorophenyl)(phenyl)methyl)-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione
CID 151580494
(R)-12-((R)-(3,4-difluorophenyl)(phenyl)methyl)-7-hydroxy-3,4,12,12a-tetrahydro-1H-[1,4]oxazino[3,4-c]pyrido[2,1-f][1,2,4]triazine-6,8-dione
CID 151580495
(3R)-11-hydroxy-2-(5-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 166629327
US10202379, Reference Example 99
CID 67471531
US10202379, Reference Example 260
CID 70368435
US10202379, Reference Example 522
CID 70368609
US10202379, Reference Example 364
CID 70368662
US10202379, Reference Example 228
CID 70368665

Frequently Asked Questions

What is the IUPAC name of 4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of 4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione (CID 162688946) is 4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for 4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for 4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is CN1C(=O)c2c(O)c(=O)ccn2N2C1CCC(O)C2(C)c1ccccc1.
What is the InChIKey of 4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
The InChIKey is JABYDONKVNHPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-19(12-6-4-3-5-7-12)14(24)8-9-15-20(2)18(26)16-17(25)13(23)10-11-21(16)22(15)19/h3-7,10-11,14-15,24-25H,8-9H2,1-2H3.
What are the key properties of 4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione?
4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione has a molecular weight of 355.39 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dihydroxy-3,8-dimethyl-3-phenyl-1,2,8-triazatricyclo[8.4.0.02,7]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 162688946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).