13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride

C13H11ClN4O — CID 18975490

IUPAC13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride
SMILESCl.Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C13H10N4O.ClH/c14-8-1-2-9-7(5-8)6-10-11(9)16-13(18)12-15-3-4-17(10)12;/h1-5H,6,14H2,(H,16,18);1H
InChIKeyZIBCTBIISWJKRC-UHFFFAOYSA-N
MW274.71 g/mol
LogP1.60
Rot. Bonds

About 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride

13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride (PubChem CID 18975490) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride.

Molecular Properties

Compound Name13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride
PubChem CID18975490
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride
SMILESCl.Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12
InChIInChI=1S/C13H10N4O.ClH/c14-8-1-2-9-7(5-8)6-10-11(9)16-13(18)12-15-3-4-17(10)12;/h1-5H,6,14H2,(H,16,18);1H
InChIKeyZIBCTBIISWJKRC-UHFFFAOYSA-N
XLogP1.60
TPSA76.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride?
The IUPAC name of 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride (CID 18975490) is 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride.
What is the SMILES notation for 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride?
The canonical SMILES for 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride is Cl.Nc1ccc2c(c1)Cc1c-2[nH]c(=O)c2nccn12.
What is the InChIKey of 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride?
The InChIKey is ZIBCTBIISWJKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O.ClH/c14-8-1-2-9-7(5-8)6-10-11(9)16-13(18)12-15-3-4-17(10)12;/h1-5H,6,14H2,(H,16,18);1H.
What are the key properties of 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride?
13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride has a molecular weight of 274.71 g/mol, XLogP of 1.60, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-amino-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one;hydrochloride is sourced from PubChem (CID 18975490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).