3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one

C18H10N4O — CID 10469962

IUPAC3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
SMILESNc1ccnc2c1-c1nc3ccccc3c3ccnc(c13)C2=O
InChIInChI=1S/C18H10N4O/c19-11-6-8-21-17-14(11)15-13-10(5-7-20-16(13)18(17)23)9-3-1-2-4-12(9)22-15/h1-8H,(H2,19,21)
InChIKeyCTMGEBRFAKYRJS-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.97
Rot. Bonds

About 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one

3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one (PubChem CID 10469962) has the molecular formula C18H10N4O and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one.

Molecular Properties

Compound Name3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
PubChem CID10469962
Molecular FormulaC18H10N4O
Molecular Weight298.31 g/mol
Exact Mass298.09
IUPAC Name3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one
SMILESNc1ccnc2c1-c1nc3ccccc3c3ccnc(c13)C2=O
InChIInChI=1S/C18H10N4O/c19-11-6-8-21-17-14(11)15-13-10(5-7-20-16(13)18(17)23)9-3-1-2-4-12(9)22-15/h1-8H,(H2,19,21)
InChIKeyCTMGEBRFAKYRJS-UHFFFAOYSA-N
XLogP2.97
TPSA81.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-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 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one?
The IUPAC name of 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one (CID 10469962) is 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one.
What is the SMILES notation for 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one?
The canonical SMILES for 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one is Nc1ccnc2c1-c1nc3ccccc3c3ccnc(c13)C2=O.
What is the InChIKey of 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one?
The InChIKey is CTMGEBRFAKYRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4O/c19-11-6-8-21-17-14(11)15-13-10(5-7-20-16(13)18(17)23)9-3-1-2-4-12(9)22-15/h1-8H,(H2,19,21).
What are the key properties of 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one?
3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one has a molecular weight of 298.31 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6,10,20-triazapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-8-one is sourced from PubChem (CID 10469962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).