2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

C49H42ClN9O5S — CID 91376570

IUPAC2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCC(=O)CCc1nc2cccc3c2n1CCNC3=O.Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)s1.O=C1NCCn2c(-c3ccc(-c4ccccc4Cl)o3)nc3cccc1c32
InChIInChI=1S/C20H14ClN3O2.C15H13N3OS.C14H15N3O2/c21-14-6-2-1-4-12(14)16-8-9-17(26-16)19-23-15-7-3-5-13-18(15)24(19)11-10-22-20(13)25;1-9-5-6-12(20-9)14-17-11-4-2-3-10-13(11)18(14)8-7-16-15(10)19;1-9(18)5-6-12-16-11-4-2-3-10-13(11)17(12)8-7-15-14(10)19/h1-9H,10-11H2,(H,22,25);2-6H,7-8H2,1H3,(H,16,19);2-4H,5-8H2,1H3,(H,15,19)
InChIKeyBDWJSLYABNTOEI-UHFFFAOYSA-N
MW904.45 g/mol
LogP8.48
Rot. Bonds6

About 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one

2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (PubChem CID 91376570) has the molecular formula C49H42ClN9O5S and a molecular weight of 904.45 g/mol. Its IUPAC name is 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.

Molecular Properties

Compound Name2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
PubChem CID91376570
Molecular FormulaC49H42ClN9O5S
Molecular Weight904.45 g/mol
Exact Mass903.27
IUPAC Name2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
SMILESCC(=O)CCc1nc2cccc3c2n1CCNC3=O.Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)s1.O=C1NCCn2c(-c3ccc(-c4ccccc4Cl)o3)nc3cccc1c32
InChIInChI=1S/C20H14ClN3O2.C15H13N3OS.C14H15N3O2/c21-14-6-2-1-4-12(14)16-8-9-17(26-16)19-23-15-7-3-5-13-18(15)24(19)11-10-22-20(13)25;1-9-5-6-12(20-9)14-17-11-4-2-3-10-13(11)18(14)8-7-16-15(10)19;1-9(18)5-6-12-16-11-4-2-3-10-13(11)17(12)8-7-15-14(10)19/h1-9H,10-11H2,(H,22,25);2-6H,7-8H2,1H3,(H,16,19);2-4H,5-8H2,1H3,(H,15,19)
InChIKeyBDWJSLYABNTOEI-UHFFFAOYSA-N
XLogP8.48
TPSA170.97 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.45
LogP ≤ 58.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one with MolForge

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Related Compounds

2-[5-[2-Chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate
CID 91430639
2-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[(dimethylamino)methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-[3-(dimethylamino)propyl]-N-methyl-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)benzamide;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate
CID 91467713
2-[5-[2-Chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 157138369
2-[5-[2-chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methyl 3-(4-hydroxyphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]butanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;N-(2-oxobutyl)-3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanamide
CID 157526983
2-[5-[2-Chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;methyl 3-(4-methylphenyl)-2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]propanoate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]acetate;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 160538459
2-[5-[2-Chloro-5-(1,1-difluoroethyl)phenyl]furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;ethyl 4-[2-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)ethyl]benzoate;methane;methyl 2-[3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)propanoylamino]-3-phenylpropanoate;2-[[5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 160948535
2-[5-(2-Chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 9947164
Methyl 3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]thiophene-2-carboxylate
CID 70114448
2-(2,2-Diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 90764164
N-[3-[5-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)furan-2-yl]phenyl]methanimine oxide;3-(9-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-2-yl)-N-(2-piperidin-1-ylethyl)propanamide
CID 91415087
2-(3-Acetylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-bromothiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-[3-(4-methylpiperazine-1-carbonyl)phenyl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 157860903
2-[5-(2-Chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(2,2-diphenylethenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;methane;2-[5-(3-methylphenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-methylphenyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(pyrrolidin-1-ylmethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
CID 158168840

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The IUPAC name of 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one (CID 91376570) is 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one.
What is the SMILES notation for 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The canonical SMILES for 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is CC(=O)CCc1nc2cccc3c2n1CCNC3=O.Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)s1.O=C1NCCn2c(-c3ccc(-c4ccccc4Cl)o3)nc3cccc1c32.
What is the InChIKey of 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
The InChIKey is BDWJSLYABNTOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2.C15H13N3OS.C14H15N3O2/c21-14-6-2-1-4-12(14)16-8-9-17(26-16)19-23-15-7-3-5-13-18(15)24(19)11-10-22-20(13)25;1-9-5-6-12(20-9)14-17-11-4-2-3-10-13(11)18(14)8-7-16-15(10)19;1-9(18)5-6-12-16-11-4-2-3-10-13(11)17(12)8-7-15-14(10)19/h1-9H,10-11H2,(H,22,25);2-6H,7-8H2,1H3,(H,16,19);2-4H,5-8H2,1H3,(H,15,19).
What are the key properties of 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one?
2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one has a molecular weight of 904.45 g/mol, XLogP of 8.48, 6 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-chlorophenyl)furan-2-yl]-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(5-methylthiophen-2-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one;2-(3-oxobutyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 91376570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).