N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

C15H17N3O4 — CID 16823143

IUPACN-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESO=C(NCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C15H17N3O4/c19-6-4-16-14(21)15(22)17-11-7-9-1-2-12(20)18-5-3-10(8-11)13(9)18/h7-8,19H,1-6H2,(H,16,21)(H,17,22)
InChIKeyYGGKPNUYKVVWTN-UHFFFAOYSA-N
MW303.32 g/mol
LogP-0.43
Rot. Bonds3

About N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide

N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (PubChem CID 16823143) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
PubChem CID16823143
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC NameN-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide
SMILESO=C(NCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2
InChIInChI=1S/C15H17N3O4/c19-6-4-16-14(21)15(22)17-11-7-9-1-2-12(20)18-5-3-10(8-11)13(9)18/h7-8,19H,1-6H2,(H,16,21)(H,17,22)
InChIKeyYGGKPNUYKVVWTN-UHFFFAOYSA-N
XLogP-0.43
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The IUPAC name of N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide (CID 16823143) is N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The canonical SMILES for N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is O=C(NCCO)C(=O)Nc1cc2c3c(c1)CCN3C(=O)CC2.
What is the InChIKey of N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
The InChIKey is YGGKPNUYKVVWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c19-6-4-16-14(21)15(22)17-11-7-9-1-2-12(20)18-5-3-10(8-11)13(9)18/h7-8,19H,1-6H2,(H,16,21)(H,17,22).
What are the key properties of N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide?
N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide has a molecular weight of 303.32 g/mol, XLogP of -0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N'-(11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)oxamide is sourced from PubChem (CID 16823143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).