2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide

C19H21N5O2 — CID 50753879

IUPAC2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c2c(c(=O)n3nc(-c4ccccc4)nc13)CCC2
InChIInChI=1S/C19H21N5O2/c1-12(2)20-16(25)11-23-15-10-6-9-14(15)18(26)24-19(23)21-17(22-24)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,20,25)
InChIKeyLHMOPAGHONYPRN-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.57
Rot. Bonds4

About 2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide

2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide (PubChem CID 50753879) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide
PubChem CID50753879
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)Cn1c2c(c(=O)n3nc(-c4ccccc4)nc13)CCC2
InChIInChI=1S/C19H21N5O2/c1-12(2)20-16(25)11-23-15-10-6-9-14(15)18(26)24-19(23)21-17(22-24)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,20,25)
InChIKeyLHMOPAGHONYPRN-UHFFFAOYSA-N
XLogP1.57
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide?
The IUPAC name of 2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide (CID 50753879) is 2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide is CC(C)NC(=O)Cn1c2c(c(=O)n3nc(-c4ccccc4)nc13)CCC2.
What is the InChIKey of 2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide?
The InChIKey is LHMOPAGHONYPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12(2)20-16(25)11-23-15-10-6-9-14(15)18(26)24-19(23)21-17(22-24)13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,20,25).
What are the key properties of 2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide?
2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide has a molecular weight of 351.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-11-phenyl-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-trien-8-yl)-N-propan-2-ylacetamide is sourced from PubChem (CID 50753879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).