19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one

C19H15N3O2 — CID 5319487

IUPAC19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
SMILESCOc1cccc2c(=O)n3c(nc12)-c1[nH]c2ccccc2c1CC3
InChIInChI=1S/C19H15N3O2/c1-24-15-8-4-6-13-16(15)21-18-17-12(9-10-22(18)19(13)23)11-5-2-3-7-14(11)20-17/h2-8,20H,9-10H2,1H3
InChIKeyHUQHSJJIKVPMHA-UHFFFAOYSA-N
MW317.35 g/mol
LogP3.11
Rot. Bonds1

About 19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one

19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one (PubChem CID 5319487) has the molecular formula C19H15N3O2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one.

Molecular Properties

Compound Name19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
PubChem CID5319487
Molecular FormulaC19H15N3O2
Molecular Weight317.35 g/mol
Exact Mass317.12
IUPAC Name19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one
SMILESCOc1cccc2c(=O)n3c(nc12)-c1[nH]c2ccccc2c1CC3
InChIInChI=1S/C19H15N3O2/c1-24-15-8-4-6-13-16(15)21-18-17-12(9-10-22(18)19(13)23)11-5-2-3-7-14(11)20-17/h2-8,20H,9-10H2,1H3
InChIKeyHUQHSJJIKVPMHA-UHFFFAOYSA-N
XLogP3.11
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
The IUPAC name of 19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one (CID 5319487) is 19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one.
What is the SMILES notation for 19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
The canonical SMILES for 19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one is COc1cccc2c(=O)n3c(nc12)-c1[nH]c2ccccc2c1CC3.
What is the InChIKey of 19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
The InChIKey is HUQHSJJIKVPMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2/c1-24-15-8-4-6-13-16(15)21-18-17-12(9-10-22(18)19(13)23)11-5-2-3-7-14(11)20-17/h2-8,20H,9-10H2,1H3.
What are the key properties of 19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one?
19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one has a molecular weight of 317.35 g/mol, XLogP of 3.11, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methoxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-14-one is sourced from PubChem (CID 5319487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).