2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide

C21H24N4O4 — CID 3244526

IUPAC2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide
SMILESCCc1nn(C(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3occc3n12
InChIInChI=1S/C21H24N4O4/c1-4-19-23-25(21(27)17-12-18-16(24(17)19)9-11-29-18)14(3)20(26)22-13(2)7-8-15-6-5-10-28-15/h5-6,9-14H,4,7-8H2,1-3H3,(H,22,26)
InChIKeyQBDMSRDFZMFARG-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.10
Rot. Bonds7

About 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide

2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide (PubChem CID 3244526) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide.

Molecular Properties

Compound Name2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide
PubChem CID3244526
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide
SMILESCCc1nn(C(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3occc3n12
InChIInChI=1S/C21H24N4O4/c1-4-19-23-25(21(27)17-12-18-16(24(17)19)9-11-29-18)14(3)20(26)22-13(2)7-8-15-6-5-10-28-15/h5-6,9-14H,4,7-8H2,1-3H3,(H,22,26)
InChIKeyQBDMSRDFZMFARG-UHFFFAOYSA-N
XLogP3.10
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide?
The IUPAC name of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide (CID 3244526) is 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide.
What is the SMILES notation for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide?
The canonical SMILES for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide is CCc1nn(C(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3occc3n12.
What is the InChIKey of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide?
The InChIKey is QBDMSRDFZMFARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-4-19-23-25(21(27)17-12-18-16(24(17)19)9-11-29-18)14(3)20(26)22-13(2)7-8-15-6-5-10-28-15/h5-6,9-14H,4,7-8H2,1-3H3,(H,22,26).
What are the key properties of 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide?
2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide has a molecular weight of 396.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(12-ethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-[4-(furan-2-yl)butan-2-yl]propanamide is sourced from PubChem (CID 3244526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).