(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one

C21H22N2O3 — CID 5318347

IUPAC(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one
SMILESO=C1CC=C2C3CC4N(CCC45c4cccc(O)c4N1C25)C/C3=C\CO
InChIInChI=1S/C21H22N2O3/c24-9-6-12-11-22-8-7-21-15-2-1-3-16(25)19(15)23-18(26)5-4-13(20(21)23)14(12)10-17(21)22/h1-4,6,14,17,20,24-25H,5,7-11H2/b12-6+
InChIKeyDWQGMXJAYLDQTG-WUXMJOGZSA-N
MW350.42 g/mol
LogP1.70
Rot. Bonds1

About (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one

(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one (PubChem CID 5318347) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one.

Molecular Properties

Compound Name(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one
PubChem CID5318347
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one
SMILESO=C1CC=C2C3CC4N(CCC45c4cccc(O)c4N1C25)C/C3=C\CO
InChIInChI=1S/C21H22N2O3/c24-9-6-12-11-22-8-7-21-15-2-1-3-16(25)19(15)23-18(26)5-4-13(20(21)23)14(12)10-17(21)22/h1-4,6,14,17,20,24-25H,5,7-11H2/b12-6+
InChIKeyDWQGMXJAYLDQTG-WUXMJOGZSA-N
XLogP1.70
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one?
The IUPAC name of (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one (CID 5318347) is (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one.
What is the SMILES notation for (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one?
The canonical SMILES for (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one is O=C1CC=C2C3CC4N(CCC45c4cccc(O)c4N1C25)C/C3=C\CO.
What is the InChIKey of (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one?
The InChIKey is DWQGMXJAYLDQTG-WUXMJOGZSA-N. The full InChI is InChI=1S/C21H22N2O3/c24-9-6-12-11-22-8-7-21-15-2-1-3-16(25)19(15)23-18(26)5-4-13(20(21)23)14(12)10-17(21)22/h1-4,6,14,17,20,24-25H,5,7-11H2/b12-6+.
What are the key properties of (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one?
(14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one has a molecular weight of 350.42 g/mol, XLogP of 1.70, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (14Z)-6-hydroxy-14-(2-hydroxyethylidene)-8,16-diazahexacyclo[11.5.2.11,8.02,7.016,19.012,21]henicosa-2(7),3,5,11-tetraen-9-one is sourced from PubChem (CID 5318347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).