10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one

C26H19N3O — CID 176533522

IUPAC10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one
SMILESO=C1c2cc(-c3ccccc3)ccc2NC2=CC=C=NC=C2N1Cc1ccccc1
InChIInChI=1S/C26H19N3O/c30-26-22-16-21(20-10-5-2-6-11-20)13-14-23(22)28-24-12-7-15-27-17-25(24)29(26)18-19-8-3-1-4-9-19/h1-14,16-17,28H,18H2
InChIKeyLIVJDYJAUYQNNU-UHFFFAOYSA-N
MW389.46 g/mol
LogP5.39
Rot. Bonds3

About 10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one

10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one (PubChem CID 176533522) has the molecular formula C26H19N3O and a molecular weight of 389.46 g/mol. Its IUPAC name is 10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one.

Molecular Properties

Compound Name10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one
PubChem CID176533522
Molecular FormulaC26H19N3O
Molecular Weight389.46 g/mol
Exact Mass389.15
IUPAC Name10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one
SMILESO=C1c2cc(-c3ccccc3)ccc2NC2=CC=C=NC=C2N1Cc1ccccc1
InChIInChI=1S/C26H19N3O/c30-26-22-16-21(20-10-5-2-6-11-20)13-14-23(22)28-24-12-7-15-27-17-25(24)29(26)18-19-8-3-1-4-9-19/h1-14,16-17,28H,18H2
InChIKeyLIVJDYJAUYQNNU-UHFFFAOYSA-N
XLogP5.39
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.46
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one with MolForge

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Related Compounds

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CID 158556368
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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one?
The IUPAC name of 10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one (CID 176533522) is 10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one.
What is the SMILES notation for 10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one?
The canonical SMILES for 10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one is O=C1c2cc(-c3ccccc3)ccc2NC2=CC=C=NC=C2N1Cc1ccccc1.
What is the InChIKey of 10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one?
The InChIKey is LIVJDYJAUYQNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O/c30-26-22-16-21(20-10-5-2-6-11-20)13-14-23(22)28-24-12-7-15-27-17-25(24)29(26)18-19-8-3-1-4-9-19/h1-14,16-17,28H,18H2.
What are the key properties of 10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one?
10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one has a molecular weight of 389.46 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-6-phenyl-2,10,13-triazatricyclo[9.5.0.03,8]hexadeca-1(16),3(8),4,6,11,13,14-heptaen-9-one is sourced from PubChem (CID 176533522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).