12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one

C19H20N2O2 — CID 163077952

IUPAC12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one
SMILESC=CC12C=CCN3CCC4(c5c(O)cccc5NC(=O)C4C1)C32
InChIInChI=1S/C19H20N2O2/c1-2-18-7-4-9-21-10-8-19(17(18)21)12(11-18)16(23)20-13-5-3-6-14(22)15(13)19/h2-7,12,17,22H,1,8-11H2,(H,20,23)
InChIKeyRWTCMSKUTIPTOD-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.42
Rot. Bonds1

About 12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one

12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one (PubChem CID 163077952) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one.

Molecular Properties

Compound Name12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one
PubChem CID163077952
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one
SMILESC=CC12C=CCN3CCC4(c5c(O)cccc5NC(=O)C4C1)C32
InChIInChI=1S/C19H20N2O2/c1-2-18-7-4-9-21-10-8-19(17(18)21)12(11-18)16(23)20-13-5-3-6-14(22)15(13)19/h2-7,12,17,22H,1,8-11H2,(H,20,23)
InChIKeyRWTCMSKUTIPTOD-UHFFFAOYSA-N
XLogP2.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one?
The IUPAC name of 12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one (CID 163077952) is 12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one.
What is the SMILES notation for 12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one?
The canonical SMILES for 12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one is C=CC12C=CCN3CCC4(c5c(O)cccc5NC(=O)C4C1)C32.
What is the InChIKey of 12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one?
The InChIKey is RWTCMSKUTIPTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-2-18-7-4-9-21-10-8-19(17(18)21)12(11-18)16(23)20-13-5-3-6-14(22)15(13)19/h2-7,12,17,22H,1,8-11H2,(H,20,23).
What are the key properties of 12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one?
12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one has a molecular weight of 308.38 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethenyl-3-hydroxy-8,16-diazapentacyclo[10.6.1.01,10.02,7.016,19]nonadeca-2(7),3,5,13-tetraen-9-one is sourced from PubChem (CID 163077952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).