N-(furan-2-ylmethyl)-4-(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

C18H18N4O4 — CID 20893626

IUPACN-(furan-2-ylmethyl)-4-(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
SMILESCc1nn(CCCC(=O)NCc2ccco2)c(=O)c2cc3occc3n12
InChIInChI=1S/C18H18N4O4/c1-12-20-21(7-2-5-17(23)19-11-13-4-3-8-25-13)18(24)15-10-16-14(22(12)15)6-9-26-16/h3-4,6,8-10H,2,5,7,11H2,1H3,(H,19,23)
InChIKeyCHBROLBNWYBTIU-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.24
Rot. Bonds6

About N-(furan-2-ylmethyl)-4-(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-(furan-2-ylmethyl)-4-(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 20893626) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-4-(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-(furan-2-ylmethyl)-4-(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 CID20893626
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC NameN-(furan-2-ylmethyl)-4-(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
SMILESCc1nn(CCCC(=O)NCc2ccco2)c(=O)c2cc3occc3n12
InChIInChI=1S/C18H18N4O4/c1-12-20-21(7-2-5-17(23)19-11-13-4-3-8-25-13)18(24)15-10-16-14(22(12)15)6-9-26-16/h3-4,6,8-10H,2,5,7,11H2,1H3,(H,19,23)
InChIKeyCHBROLBNWYBTIU-UHFFFAOYSA-N
XLogP2.24
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(furan-2-ylmethyl)-4-(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 with MolForge

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Related Compounds

N-[(3-chlorophenyl)methyl]-4-(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 20893613
10-[4-[4-(furan-2-carbonyl)piperazin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 20893610
10-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-oxobutyl]-12-methyl-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-9-one
CID 92701661
N-(furan-2-ylmethyl)-4-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide
CID 5045478
N,N-diethyl-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)acetamide
CID 16674520
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-(2-phenylpropyl)acetamide
CID 20893452
N-[(4-chlorophenyl)methyl]-4-(9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)butanamide
CID 20893811
N-(furan-2-ylmethyl)-4-(6-oxo-3-phenylpyridazin-1-yl)butanamide
CID 16884425
4-(4,12-dimethyl-9-oxo-5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,11-tetraen-10-yl)-N-(3-methylbutyl)butanamide
CID 20884109
4-(4,6-dimethyl-3-pyrrol-1-ylpyrazolo[5,4-b]pyridin-1-yl)-N-(furan-2-ylmethyl)butanamide
CID 20948419
4-[(Z)-but-2-enyl]-N-(furan-2-ylmethyl)furo[3,2-b]pyrrole-5-carboxamide
CID 42790782
N-(furan-2-ylmethyl)-2-(5-oxa-1,10,11-triazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaen-9-ylsulfanyl)acetamide
CID 22552430

Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-4-(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-(furan-2-ylmethyl)-4-(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 20893626) is N-(furan-2-ylmethyl)-4-(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-(furan-2-ylmethyl)-4-(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-(furan-2-ylmethyl)-4-(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 Cc1nn(CCCC(=O)NCc2ccco2)c(=O)c2cc3occc3n12.
What is the InChIKey of N-(furan-2-ylmethyl)-4-(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 CHBROLBNWYBTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-12-20-21(7-2-5-17(23)19-11-13-4-3-8-25-13)18(24)15-10-16-14(22(12)15)6-9-26-16/h3-4,6,8-10H,2,5,7,11H2,1H3,(H,19,23).
What are the key properties of N-(furan-2-ylmethyl)-4-(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-(furan-2-ylmethyl)-4-(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 354.37 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-4-(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 20893626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).