2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide

C16H20N4O3 — CID 20893742

IUPAC2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)n1nc(C)n2c(cc3occc32)c1=O
InChIInChI=1S/C16H20N4O3/c1-5-11(15(21)17-9(2)3)20-16(22)13-8-14-12(6-7-23-14)19(13)10(4)18-20/h6-9,11H,5H2,1-4H3,(H,17,21)
InChIKeyUYLPRXPDRGUZPH-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.03
Rot. Bonds4

About 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide

2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide (PubChem CID 20893742) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide
PubChem CID20893742
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)n1nc(C)n2c(cc3occc32)c1=O
InChIInChI=1S/C16H20N4O3/c1-5-11(15(21)17-9(2)3)20-16(22)13-8-14-12(6-7-23-14)19(13)10(4)18-20/h6-9,11H,5H2,1-4H3,(H,17,21)
InChIKeyUYLPRXPDRGUZPH-UHFFFAOYSA-N
XLogP2.03
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide?
The IUPAC name of 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide (CID 20893742) is 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide?
The canonical SMILES for 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)n1nc(C)n2c(cc3occc32)c1=O.
What is the InChIKey of 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide?
The InChIKey is UYLPRXPDRGUZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-5-11(15(21)17-9(2)3)20-16(22)13-8-14-12(6-7-23-14)19(13)10(4)18-20/h6-9,11H,5H2,1-4H3,(H,17,21).
What are the key properties of 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide?
2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide has a molecular weight of 316.36 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-methyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-propan-2-ylbutanamide is sourced from PubChem (CID 20893742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).