10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

C21H16N4O — CID 46231246

IUPAC10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
SMILESO=c1c2ccccc2n2nnc3ccc(NCCc4ccccc4)c1c32
InChIInChI=1S/C21H16N4O/c26-21-15-8-4-5-9-18(15)25-20-17(23-24-25)11-10-16(19(20)21)22-13-12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
InChIKeyXPHQKNLQEDCNNQ-UHFFFAOYSA-N
MW340.39 g/mol
LogP3.49
Rot. Bonds4

About 10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one

10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one (PubChem CID 46231246) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one.

Molecular Properties

Compound Name10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
PubChem CID46231246
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one
SMILESO=c1c2ccccc2n2nnc3ccc(NCCc4ccccc4)c1c32
InChIInChI=1S/C21H16N4O/c26-21-15-8-4-5-9-18(15)25-20-17(23-24-25)11-10-16(19(20)21)22-13-12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
InChIKeyXPHQKNLQEDCNNQ-UHFFFAOYSA-N
XLogP3.49
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-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 10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The IUPAC name of 10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one (CID 46231246) is 10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one.
What is the SMILES notation for 10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The canonical SMILES for 10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one is O=c1c2ccccc2n2nnc3ccc(NCCc4ccccc4)c1c32.
What is the InChIKey of 10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
The InChIKey is XPHQKNLQEDCNNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O/c26-21-15-8-4-5-9-18(15)25-20-17(23-24-25)11-10-16(19(20)21)22-13-12-14-6-2-1-3-7-14/h1-11,22H,12-13H2.
What are the key properties of 10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one?
10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one has a molecular weight of 340.39 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-phenylethylamino)-1,14,15-triazatetracyclo[7.6.1.02,7.013,16]hexadeca-2,4,6,9,11,13(16),14-heptaen-8-one is sourced from PubChem (CID 46231246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).