4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one

C26H23N3O — CID 85171332

IUPAC4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one
SMILESO=C1C2NC(c3ccccc3)c3[nH]c4ccccc4c3C2CN1Cc1ccccc1
InChIInChI=1S/C26H23N3O/c30-26-24-20(16-29(26)15-17-9-3-1-4-10-17)22-19-13-7-8-14-21(19)27-25(22)23(28-24)18-11-5-2-6-12-18/h1-14,20,23-24,27-28H,15-16H2
InChIKeyDPWJVEQRJLCCNM-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.36
Rot. Bonds3

About 4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one

4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one (PubChem CID 85171332) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one.

Molecular Properties

Compound Name4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one
PubChem CID85171332
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one
SMILESO=C1C2NC(c3ccccc3)c3[nH]c4ccccc4c3C2CN1Cc1ccccc1
InChIInChI=1S/C26H23N3O/c30-26-24-20(16-29(26)15-17-9-3-1-4-10-17)22-19-13-7-8-14-21(19)27-25(22)23(28-24)18-11-5-2-6-12-18/h1-14,20,23-24,27-28H,15-16H2
InChIKeyDPWJVEQRJLCCNM-UHFFFAOYSA-N
XLogP4.36
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one?
The IUPAC name of 4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one (CID 85171332) is 4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one.
What is the SMILES notation for 4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one?
The canonical SMILES for 4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one is O=C1C2NC(c3ccccc3)c3[nH]c4ccccc4c3C2CN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one?
The InChIKey is DPWJVEQRJLCCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O/c30-26-24-20(16-29(26)15-17-9-3-1-4-10-17)22-19-13-7-8-14-21(19)27-25(22)23(28-24)18-11-5-2-6-12-18/h1-14,20,23-24,27-28H,15-16H2.
What are the key properties of 4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one?
4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one has a molecular weight of 393.49 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-8-phenyl-4,7,10-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraen-5-one is sourced from PubChem (CID 85171332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).