1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one

C17H12N4O — CID 71500081

IUPAC1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one
SMILESO=c1c2nccnc2nc2c3c(c4ccccc4n13)CCC2
InChIInChI=1S/C17H12N4O/c22-17-14-16(19-9-8-18-14)20-12-6-3-5-11-10-4-1-2-7-13(10)21(17)15(11)12/h1-2,4,7-9H,3,5-6H2
InChIKeyWUMPWSOEVRKAIB-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.28
Rot. Bonds

About 1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one

1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one (PubChem CID 71500081) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is 1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one.

Molecular Properties

Compound Name1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one
PubChem CID71500081
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one
SMILESO=c1c2nccnc2nc2c3c(c4ccccc4n13)CCC2
InChIInChI=1S/C17H12N4O/c22-17-14-16(19-9-8-18-14)20-12-6-3-5-11-10-4-1-2-7-13(10)21(17)15(11)12/h1-2,4,7-9H,3,5-6H2
InChIKeyWUMPWSOEVRKAIB-UHFFFAOYSA-N
XLogP2.28
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one?
The IUPAC name of 1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one (CID 71500081) is 1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one.
What is the SMILES notation for 1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one?
The canonical SMILES for 1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one is O=c1c2nccnc2nc2c3c(c4ccccc4n13)CCC2.
What is the InChIKey of 1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one?
The InChIKey is WUMPWSOEVRKAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N4O/c22-17-14-16(19-9-8-18-14)20-12-6-3-5-11-10-4-1-2-7-13(10)21(17)15(11)12/h1-2,4,7-9H,3,5-6H2.
What are the key properties of 1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one?
1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one has a molecular weight of 288.31 g/mol, XLogP of 2.28, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,13,15,18-tetrazapentacyclo[10.8.1.02,7.08,21.014,19]henicosa-2,4,6,8(21),12,14,16,18-octaen-20-one is sourced from PubChem (CID 71500081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).