1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C19H15NO3 — CID 44563972

IUPAC1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1NC(=O)C2C1C1c3ccccc3C2(CO)c2ccccc21
InChIInChI=1S/C19H15NO3/c21-9-19-12-7-3-1-5-10(12)14(11-6-2-4-8-13(11)19)15-16(19)18(23)20-17(15)22/h1-8,14-16,21H,9H2,(H,20,22,23)
InChIKeyMBPSUNWFHWBXFY-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.31
Rot. Bonds1

About 1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 44563972) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID44563972
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1NC(=O)C2C1C1c3ccccc3C2(CO)c2ccccc21
InChIInChI=1S/C19H15NO3/c21-9-19-12-7-3-1-5-10(12)14(11-6-2-4-8-13(11)19)15-16(19)18(23)20-17(15)22/h1-8,14-16,21H,9H2,(H,20,22,23)
InChIKeyMBPSUNWFHWBXFY-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of 1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 44563972) is 1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for 1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for 1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1NC(=O)C2C1C1c3ccccc3C2(CO)c2ccccc21.
What is the InChIKey of 1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is MBPSUNWFHWBXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c21-9-19-12-7-3-1-5-10(12)14(11-6-2-4-8-13(11)19)15-16(19)18(23)20-17(15)22/h1-8,14-16,21H,9H2,(H,20,22,23).
What are the key properties of 1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 305.33 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 44563972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).