10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

C25H20N2O2 — CID 58445104

IUPAC10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCc1cccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c1C
InChIInChI=1S/C25H20N2O2/c1-14-7-6-10-19(15(14)2)26-20-11-12-21-23-18(13-22(28)27(21)3)16-8-4-5-9-17(16)25(29)24(20)23/h4-13,26H,1-3H3
InChIKeyIMXLIHTWXUZSFO-UHFFFAOYSA-N
MW380.45 g/mol
LogP5.11
Rot. Bonds2

About 10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione

10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (PubChem CID 58445104) has the molecular formula C25H20N2O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.

Molecular Properties

Compound Name10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
PubChem CID58445104
Molecular FormulaC25H20N2O2
Molecular Weight380.45 g/mol
Exact Mass380.15
IUPAC Name10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione
SMILESCc1cccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c1C
InChIInChI=1S/C25H20N2O2/c1-14-7-6-10-19(15(14)2)26-20-11-12-21-23-18(13-22(28)27(21)3)16-8-4-5-9-17(16)25(29)24(20)23/h4-13,26H,1-3H3
InChIKeyIMXLIHTWXUZSFO-UHFFFAOYSA-N
XLogP5.11
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.45
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Analyze 10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The IUPAC name of 10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione (CID 58445104) is 10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione.
What is the SMILES notation for 10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The canonical SMILES for 10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is Cc1cccc(Nc2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)c1C.
What is the InChIKey of 10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
The InChIKey is IMXLIHTWXUZSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O2/c1-14-7-6-10-19(15(14)2)26-20-11-12-21-23-18(13-22(28)27(21)3)16-8-4-5-9-17(16)25(29)24(20)23/h4-13,26H,1-3H3.
What are the key properties of 10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione?
10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione has a molecular weight of 380.45 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,3-dimethylanilino)-14-methyl-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaene-8,15-dione is sourced from PubChem (CID 58445104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).