(11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone

C22H19N3O4 — CID 24790044

IUPAC(11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone
SMILESCc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]3C(=O)Nc4ccccc4C(=O)N23)cc1
InChIInChI=1S/C22H19N3O4/c1-11-7-9-12(10-8-11)17-15-16(22(29)24(2)21(15)28)18-19(26)23-14-6-4-3-5-13(14)20(27)25(17)18/h3-10,15-18H,1-2H3,(H,23,26)/t15-,16+,17-,18-/m1/s1
InChIKeyRMDFEHAKFSQCOX-XMTFNYHQSA-N
MW389.41 g/mol
LogP1.74
Rot. Bonds1

About (11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone

(11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone (PubChem CID 24790044) has the molecular formula C22H19N3O4 and a molecular weight of 389.41 g/mol. Its IUPAC name is (11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone.

Molecular Properties

Compound Name(11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone
PubChem CID24790044
Molecular FormulaC22H19N3O4
Molecular Weight389.41 g/mol
Exact Mass389.14
IUPAC Name(11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone
SMILESCc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]3C(=O)Nc4ccccc4C(=O)N23)cc1
InChIInChI=1S/C22H19N3O4/c1-11-7-9-12(10-8-11)17-15-16(22(29)24(2)21(15)28)18-19(26)23-14-6-4-3-5-13(14)20(27)25(17)18/h3-10,15-18H,1-2H3,(H,23,26)/t15-,16+,17-,18-/m1/s1
InChIKeyRMDFEHAKFSQCOX-XMTFNYHQSA-N
XLogP1.74
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone?
The IUPAC name of (11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone (CID 24790044) is (11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone.
What is the SMILES notation for (11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone?
The canonical SMILES for (11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone is Cc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@@H]3C(=O)Nc4ccccc4C(=O)N23)cc1.
What is the InChIKey of (11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone?
The InChIKey is RMDFEHAKFSQCOX-XMTFNYHQSA-N. The full InChI is InChI=1S/C22H19N3O4/c1-11-7-9-12(10-8-11)17-15-16(22(29)24(2)21(15)28)18-19(26)23-14-6-4-3-5-13(14)20(27)25(17)18/h3-10,15-18H,1-2H3,(H,23,26)/t15-,16+,17-,18-/m1/s1.
What are the key properties of (11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone?
(11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone has a molecular weight of 389.41 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12S,16R,17S)-14-methyl-17-(4-methylphenyl)-1,9,14-triazatetracyclo[9.6.0.03,8.012,16]heptadeca-3,5,7-triene-2,10,13,15-tetrone is sourced from PubChem (CID 24790044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).