N-[4-(furan-2-yl)butan-2-yl]-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)butanamide

C21H24N4O4 — CID 3238987

IUPACN-[4-(furan-2-yl)butan-2-yl]-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)butanamide
SMILESCCC(C(=O)NC(C)CCc1ccco1)n1nc(C)n2c(cc3occc32)c1=O
InChIInChI=1S/C21H24N4O4/c1-4-16(20(26)22-13(2)7-8-15-6-5-10-28-15)25-21(27)18-12-19-17(9-11-29-19)24(18)14(3)23-25/h5-6,9-13,16H,4,7-8H2,1-3H3,(H,22,26)
InChIKeyLVPZABFKBVHVAB-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.23
Rot. Bonds7

About N-[4-(furan-2-yl)butan-2-yl]-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)butanamide

N-[4-(furan-2-yl)butan-2-yl]-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)butanamide (PubChem CID 3238987) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is N-[4-(furan-2-yl)butan-2-yl]-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)butanamide.

Molecular Properties

Compound NameN-[4-(furan-2-yl)butan-2-yl]-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)butanamide
PubChem CID3238987
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC NameN-[4-(furan-2-yl)butan-2-yl]-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)butanamide
SMILESCCC(C(=O)NC(C)CCc1ccco1)n1nc(C)n2c(cc3occc32)c1=O
InChIInChI=1S/C21H24N4O4/c1-4-16(20(26)22-13(2)7-8-15-6-5-10-28-15)25-21(27)18-12-19-17(9-11-29-19)24(18)14(3)23-25/h5-6,9-13,16H,4,7-8H2,1-3H3,(H,22,26)
InChIKeyLVPZABFKBVHVAB-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(furan-2-yl)butan-2-yl]-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)butanamide?
The IUPAC name of N-[4-(furan-2-yl)butan-2-yl]-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)butanamide (CID 3238987) is N-[4-(furan-2-yl)butan-2-yl]-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)butanamide.
What is the SMILES notation for N-[4-(furan-2-yl)butan-2-yl]-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)butanamide?
The canonical SMILES for N-[4-(furan-2-yl)butan-2-yl]-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)butanamide is CCC(C(=O)NC(C)CCc1ccco1)n1nc(C)n2c(cc3occc32)c1=O.
What is the InChIKey of N-[4-(furan-2-yl)butan-2-yl]-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)butanamide?
The InChIKey is LVPZABFKBVHVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-4-16(20(26)22-13(2)7-8-15-6-5-10-28-15)25-21(27)18-12-19-17(9-11-29-19)24(18)14(3)23-25/h5-6,9-13,16H,4,7-8H2,1-3H3,(H,22,26).
What are the key properties of N-[4-(furan-2-yl)butan-2-yl]-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)butanamide?
N-[4-(furan-2-yl)butan-2-yl]-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)butanamide has a molecular weight of 396.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(furan-2-yl)butan-2-yl]-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)butanamide is sourced from PubChem (CID 3238987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).