19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one

C20H15N3O2 — CID 5318147

IUPAC19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one
SMILESC=Cc1cncc2c(=O)n3c(cc12)-c1[nH]c2ccc(O)cc2c1CC3
InChIInChI=1S/C20H15N3O2/c1-2-11-9-21-10-16-14(11)8-18-19-13(5-6-23(18)20(16)25)15-7-12(24)3-4-17(15)22-19/h2-4,7-10,22,24H,1,5-6H2
InChIKeyOMUZOORUXOSLTN-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.45
Rot. Bonds1

About 19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one

19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one (PubChem CID 5318147) has the molecular formula C20H15N3O2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one.

Molecular Properties

Compound Name19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one
PubChem CID5318147
Molecular FormulaC20H15N3O2
Molecular Weight329.36 g/mol
Exact Mass329.12
IUPAC Name19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one
SMILESC=Cc1cncc2c(=O)n3c(cc12)-c1[nH]c2ccc(O)cc2c1CC3
InChIInChI=1S/C20H15N3O2/c1-2-11-9-21-10-16-14(11)8-18-19-13(5-6-23(18)20(16)25)15-7-12(24)3-4-17(15)22-19/h2-4,7-10,22,24H,1,5-6H2
InChIKeyOMUZOORUXOSLTN-UHFFFAOYSA-N
XLogP3.45
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one?
The IUPAC name of 19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one (CID 5318147) is 19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one.
What is the SMILES notation for 19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one?
The canonical SMILES for 19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one is C=Cc1cncc2c(=O)n3c(cc12)-c1[nH]c2ccc(O)cc2c1CC3.
What is the InChIKey of 19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one?
The InChIKey is OMUZOORUXOSLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3O2/c1-2-11-9-21-10-16-14(11)8-18-19-13(5-6-23(18)20(16)25)15-7-12(24)3-4-17(15)22-19/h2-4,7-10,22,24H,1,5-6H2.
What are the key properties of 19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one?
19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one has a molecular weight of 329.36 g/mol, XLogP of 3.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-ethenyl-7-hydroxy-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15(20),16,18-octaen-14-one is sourced from PubChem (CID 5318147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).