4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C19H15NO2 — CID 44563964

IUPAC4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCc1ccc2c(c1)C1c3ccccc3C2C2C(=O)NC(=O)C12
InChIInChI=1S/C19H15NO2/c1-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14(12)16-17(15)19(22)20-18(16)21/h2-8,14-17H,1H3,(H,20,21,22)
InChIKeyPRCBEQALNLIXSO-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.47
Rot. Bonds

About 4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 44563964) has the molecular formula C19H15NO2 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID44563964
Molecular FormulaC19H15NO2
Molecular Weight289.33 g/mol
Exact Mass289.11
IUPAC Name4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCc1ccc2c(c1)C1c3ccccc3C2C2C(=O)NC(=O)C12
InChIInChI=1S/C19H15NO2/c1-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14(12)16-17(15)19(22)20-18(16)21/h2-8,14-17H,1H3,(H,20,21,22)
InChIKeyPRCBEQALNLIXSO-UHFFFAOYSA-N
XLogP2.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of 4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 44563964) is 4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is Cc1ccc2c(c1)C1c3ccccc3C2C2C(=O)NC(=O)C12.
What is the InChIKey of 4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is PRCBEQALNLIXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO2/c1-9-6-7-12-13(8-9)15-11-5-3-2-4-10(11)14(12)16-17(15)19(22)20-18(16)21/h2-8,14-17H,1H3,(H,20,21,22).
What are the key properties of 4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 289.33 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 44563964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).