9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one

C20H17N3O — CID 3708774

IUPAC9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one
SMILESCC1Cc2c(nc3n(C)c4ccccc4n23)-c2ccccc2C1=O
InChIInChI=1S/C20H17N3O/c1-12-11-17-18(13-7-3-4-8-14(13)19(12)24)21-20-22(2)15-9-5-6-10-16(15)23(17)20/h3-10,12H,11H2,1-2H3
InChIKeyIBSAHXFVOVXYDP-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.87
Rot. Bonds

About 9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one

9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one (PubChem CID 3708774) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one.

Molecular Properties

Compound Name9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one
PubChem CID3708774
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one
SMILESCC1Cc2c(nc3n(C)c4ccccc4n23)-c2ccccc2C1=O
InChIInChI=1S/C20H17N3O/c1-12-11-17-18(13-7-3-4-8-14(13)19(12)24)21-20-22(2)15-9-5-6-10-16(15)23(17)20/h3-10,12H,11H2,1-2H3
InChIKeyIBSAHXFVOVXYDP-UHFFFAOYSA-N
XLogP3.87
TPSA39.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one?
The IUPAC name of 9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one (CID 3708774) is 9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one.
What is the SMILES notation for 9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one?
The canonical SMILES for 9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one is CC1Cc2c(nc3n(C)c4ccccc4n23)-c2ccccc2C1=O.
What is the InChIKey of 9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one?
The InChIKey is IBSAHXFVOVXYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-12-11-17-18(13-7-3-4-8-14(13)19(12)24)21-20-22(2)15-9-5-6-10-16(15)23(17)20/h3-10,12H,11H2,1-2H3.
What are the key properties of 9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one?
9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one has a molecular weight of 315.38 g/mol, XLogP of 3.87, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,20-dimethyl-2,9,11-triazapentacyclo[10.9.0.02,10.03,8.013,18]henicosa-1(12),3,5,7,10,13,15,17-octaen-19-one is sourced from PubChem (CID 3708774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).