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-(4-phenylbutan-2-yl)butanamide

C23H26N4O3 — CID 3241079

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-(4-phenylbutan-2-yl)butanamide
SMILESCCC(C(=O)NC(C)CCc1ccccc1)n1nc(C)n2c(cc3occc32)c1=O
InChIInChI=1S/C23H26N4O3/c1-4-18(22(28)24-15(2)10-11-17-8-6-5-7-9-17)27-23(29)20-14-21-19(12-13-30-21)26(20)16(3)25-27/h5-9,12-15,18H,4,10-11H2,1-3H3,(H,24,28)
InChIKeyPRGRIIINWRKQGU-UHFFFAOYSA-N
MW406.49 g/mol
LogP3.64
Rot. Bonds7

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-(4-phenylbutan-2-yl)butanamide

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-(4-phenylbutan-2-yl)butanamide (PubChem CID 3241079) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 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-(4-phenylbutan-2-yl)butanamide.

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-(4-phenylbutan-2-yl)butanamide
PubChem CID3241079
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
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-(4-phenylbutan-2-yl)butanamide
SMILESCCC(C(=O)NC(C)CCc1ccccc1)n1nc(C)n2c(cc3occc32)c1=O
InChIInChI=1S/C23H26N4O3/c1-4-18(22(28)24-15(2)10-11-17-8-6-5-7-9-17)27-23(29)20-14-21-19(12-13-30-21)26(20)16(3)25-27/h5-9,12-15,18H,4,10-11H2,1-3H3,(H,24,28)
InChIKeyPRGRIIINWRKQGU-UHFFFAOYSA-N
XLogP3.64
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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-(4-phenylbutan-2-yl)butanamide with MolForge

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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-(4-phenylbutan-2-yl)butanamide?
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-(4-phenylbutan-2-yl)butanamide (CID 3241079) 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-(4-phenylbutan-2-yl)butanamide.
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-(4-phenylbutan-2-yl)butanamide?
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-(4-phenylbutan-2-yl)butanamide is CCC(C(=O)NC(C)CCc1ccccc1)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-(4-phenylbutan-2-yl)butanamide?
The InChIKey is PRGRIIINWRKQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-4-18(22(28)24-15(2)10-11-17-8-6-5-7-9-17)27-23(29)20-14-21-19(12-13-30-21)26(20)16(3)25-27/h5-9,12-15,18H,4,10-11H2,1-3H3,(H,24,28).
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-(4-phenylbutan-2-yl)butanamide?
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-(4-phenylbutan-2-yl)butanamide has a molecular weight of 406.49 g/mol, XLogP of 3.64, 7 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-(4-phenylbutan-2-yl)butanamide is sourced from PubChem (CID 3241079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).