N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide

C17H21N3O3 — CID 16823243

IUPACN-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide
SMILESCC(C)NC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2
InChIInChI=1S/C17H21N3O3/c1-9(2)18-15(21)16(22)19-12-7-11-5-4-6-20-14(11)13(8-12)10(3)17(20)23/h7-10H,4-6H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyRJKRAAJPHVTTHG-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.55
Rot. Bonds2

About N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide

N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide (PubChem CID 16823243) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide.

Molecular Properties

Compound NameN-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide
PubChem CID16823243
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide
SMILESCC(C)NC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2
InChIInChI=1S/C17H21N3O3/c1-9(2)18-15(21)16(22)19-12-7-11-5-4-6-20-14(11)13(8-12)10(3)17(20)23/h7-10H,4-6H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyRJKRAAJPHVTTHG-UHFFFAOYSA-N
XLogP1.55
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide?
The IUPAC name of N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide (CID 16823243) is N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide.
What is the SMILES notation for N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide?
The canonical SMILES for N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide is CC(C)NC(=O)C(=O)Nc1cc2c3c(c1)C(C)C(=O)N3CCC2.
What is the InChIKey of N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide?
The InChIKey is RJKRAAJPHVTTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-9(2)18-15(21)16(22)19-12-7-11-5-4-6-20-14(11)13(8-12)10(3)17(20)23/h7-10H,4-6H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide?
N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide has a molecular weight of 315.37 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-N'-propan-2-yloxamide is sourced from PubChem (CID 16823243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).