(15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C18H13NO3 — CID 830957

IUPAC(15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1O
InChIInChI=1S/C18H13NO3/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19(17)22)12-8-4-3-7-11(12)13/h1-8,13-16,22H/t13?,14?,15-,16-/m1/s1
InChIKeyDDUDCIJMSQNCKW-QDIHITRGSA-N
MW291.31 g/mol
LogP2.27
Rot. Bonds

About (15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 830957) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is (15R,19R)-17-hydroxy-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 Name(15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID830957
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name(15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1O
InChIInChI=1S/C18H13NO3/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19(17)22)12-8-4-3-7-11(12)13/h1-8,13-16,22H/t13?,14?,15-,16-/m1/s1
InChIKeyDDUDCIJMSQNCKW-QDIHITRGSA-N
XLogP2.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-hydroxy-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 (15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 830957) is (15R,19R)-17-hydroxy-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 (15R,19R)-17-hydroxy-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 (15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1O.
What is the InChIKey of (15R,19R)-17-hydroxy-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 DDUDCIJMSQNCKW-QDIHITRGSA-N. The full InChI is InChI=1S/C18H13NO3/c20-17-15-13-9-5-1-2-6-10(9)14(16(15)18(21)19(17)22)12-8-4-3-7-11(12)13/h1-8,13-16,22H/t13?,14?,15-,16-/m1/s1.
What are the key properties of (15R,19R)-17-hydroxy-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-17-hydroxy-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 291.31 g/mol, XLogP of 2.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-hydroxy-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 830957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).