2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide

C19H18N4O3 — CID 20885621

IUPAC2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(C)n1ncn2c(cc3occc32)c1=O)c1ccccc1
InChIInChI=1S/C19H18N4O3/c1-12(14-6-4-3-5-7-14)21-18(24)13(2)23-19(25)16-10-17-15(8-9-26-17)22(16)11-20-23/h3-13H,1-2H3,(H,21,24)
InChIKeyQOEMFGVXQDOCQX-UHFFFAOYSA-N
MW350.38 g/mol
LogP2.68
Rot. Bonds4

About 2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide

2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide (PubChem CID 20885621) has the molecular formula C19H18N4O3 and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide
PubChem CID20885621
Molecular FormulaC19H18N4O3
Molecular Weight350.38 g/mol
Exact Mass350.14
IUPAC Name2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide
SMILESCC(NC(=O)C(C)n1ncn2c(cc3occc32)c1=O)c1ccccc1
InChIInChI=1S/C19H18N4O3/c1-12(14-6-4-3-5-7-14)21-18(24)13(2)23-19(25)16-10-17-15(8-9-26-17)22(16)11-20-23/h3-13H,1-2H3,(H,21,24)
InChIKeyQOEMFGVXQDOCQX-UHFFFAOYSA-N
XLogP2.68
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide?
The IUPAC name of 2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide (CID 20885621) is 2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide is CC(NC(=O)C(C)n1ncn2c(cc3occc32)c1=O)c1ccccc1.
What is the InChIKey of 2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide?
The InChIKey is QOEMFGVXQDOCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3/c1-12(14-6-4-3-5-7-14)21-18(24)13(2)23-19(25)16-10-17-15(8-9-26-17)22(16)11-20-23/h3-13H,1-2H3,(H,21,24).
What are the key properties of 2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide?
2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide has a molecular weight of 350.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(1-phenylethyl)propanamide is sourced from PubChem (CID 20885621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).