10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one

C124H135F3N8O17S — CID 163600608

IUPAC10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
SMILESC=C(O)c1cn2c(cc1=O)-c1c(cc(OCC3CCOCC3)c3c1CCO3)CC2C(C)C.CC(=O)c1cn2c(cc1=O)-c1c(cc(OCCC(F)(F)F)c3c1CCO3)CC2C(C)C.CC(=O)c1cn2c(cc1=O)-c1c(cc(OCCc3ccccc3)c3c1CCO3)CC2C(C)C.Cc1cn2c(cc1=O)-c1c(cc(-c3ccn(C(C)C)n3)c3c1CCO3)CC2C(C)C.Cc1cn2c(cc1=O)-c1c(cc(-c3nccs3)c3c1CCO3)CC2C(C)C
InChIInChI=1S/C28H29NO4.C26H31NO5.C25H29N3O2.C23H24F3NO4.C22H22N2O2S/c1-17(2)23-13-20-14-26(32-11-9-19-7-5-4-6-8-19)28-21(10-12-33-28)27(20)24-15-25(31)22(18(3)30)16-29(23)24;1-15(2)21-10-18-11-24(32-14-17-4-7-30-8-5-17)26-19(6-9-31-26)25(18)22-12-23(29)20(16(3)28)13-27(21)22;1-14(2)21-11-17-10-19(20-6-8-28(26-20)15(3)4)25-18(7-9-30-25)24(17)22-12-23(29)16(5)13-27(21)22;1-12(2)17-8-14-9-20(30-7-5-23(24,25)26)22-15(4-6-31-22)21(14)18-10-19(29)16(13(3)28)11-27(17)18;1-12(2)17-9-14-8-16(22-23-5-7-27-22)21-15(4-6-26-21)20(14)18-10-19(25)13(3)11-24(17)18/h4-8,14-17,23H,9-13H2,1-3H3;11-13,15,17,21,28H,3-10,14H2,1-2H3;6,8,10,12-15,21H,7,9,11H2,1-5H3;9-12,17H,4-8H2,1-3H3;5,7-8,10-12,17H,4,6,9H2,1-3H3
InChIKeyGXHFGAAHBHRYOW-UHFFFAOYSA-N
MW2098.54 g/mol
LogP23.89
Rot. Bonds21

About 10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one

10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one (PubChem CID 163600608) has the molecular formula C124H135F3N8O17S and a molecular weight of 2098.54 g/mol. Its IUPAC name is 10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one.

Molecular Properties

Compound Name10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
PubChem CID163600608
Molecular FormulaC124H135F3N8O17S
Molecular Weight2098.54 g/mol
Exact Mass2096.96
IUPAC Name10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one
SMILESC=C(O)c1cn2c(cc1=O)-c1c(cc(OCC3CCOCC3)c3c1CCO3)CC2C(C)C.CC(=O)c1cn2c(cc1=O)-c1c(cc(OCCC(F)(F)F)c3c1CCO3)CC2C(C)C.CC(=O)c1cn2c(cc1=O)-c1c(cc(OCCc3ccccc3)c3c1CCO3)CC2C(C)C.Cc1cn2c(cc1=O)-c1c(cc(-c3ccn(C(C)C)n3)c3c1CCO3)CC2C(C)C.Cc1cn2c(cc1=O)-c1c(cc(-c3nccs3)c3c1CCO3)CC2C(C)C
InChIInChI=1S/C28H29NO4.C26H31NO5.C25H29N3O2.C23H24F3NO4.C22H22N2O2S/c1-17(2)23-13-20-14-26(32-11-9-19-7-5-4-6-8-19)28-21(10-12-33-28)27(20)24-15-25(31)22(18(3)30)16-29(23)24;1-15(2)21-10-18-11-24(32-14-17-4-7-30-8-5-17)26-19(6-9-31-26)25(18)22-12-23(29)20(16(3)28)13-27(21)22;1-14(2)21-11-17-10-19(20-6-8-28(26-20)15(3)4)25-18(7-9-30-25)24(17)22-12-23(29)16(5)13-27(21)22;1-12(2)17-8-14-9-20(30-7-5-23(24,25)26)22-15(4-6-31-22)21(14)18-10-19(29)16(13(3)28)11-27(17)18;1-12(2)17-9-14-8-16(22-23-5-7-27-22)21-15(4-6-26-21)20(14)18-10-19(25)13(3)11-24(17)18/h4-8,14-17,23H,9-13H2,1-3H3;11-13,15,17,21,28H,3-10,14H2,1-2H3;6,8,10,12-15,21H,7,9,11H2,1-5H3;9-12,17H,4-8H2,1-3H3;5,7-8,10-12,17H,4,6,9H2,1-3H3
InChIKeyGXHFGAAHBHRYOW-UHFFFAOYSA-N
XLogP23.89
TPSA278.15 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds21
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002098.54
LogP ≤ 523.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?
The IUPAC name of 10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one (CID 163600608) is 10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one.
What is the SMILES notation for 10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?
The canonical SMILES for 10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one is C=C(O)c1cn2c(cc1=O)-c1c(cc(OCC3CCOCC3)c3c1CCO3)CC2C(C)C.CC(=O)c1cn2c(cc1=O)-c1c(cc(OCCC(F)(F)F)c3c1CCO3)CC2C(C)C.CC(=O)c1cn2c(cc1=O)-c1c(cc(OCCc3ccccc3)c3c1CCO3)CC2C(C)C.Cc1cn2c(cc1=O)-c1c(cc(-c3ccn(C(C)C)n3)c3c1CCO3)CC2C(C)C.Cc1cn2c(cc1=O)-c1c(cc(-c3nccs3)c3c1CCO3)CC2C(C)C.
What is the InChIKey of 10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?
The InChIKey is GXHFGAAHBHRYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO4.C26H31NO5.C25H29N3O2.C23H24F3NO4.C22H22N2O2S/c1-17(2)23-13-20-14-26(32-11-9-19-7-5-4-6-8-19)28-21(10-12-33-28)27(20)24-15-25(31)22(18(3)30)16-29(23)24;1-15(2)21-10-18-11-24(32-14-17-4-7-30-8-5-17)26-19(6-9-31-26)25(18)22-12-23(29)20(16(3)28)13-27(21)22;1-14(2)21-11-17-10-19(20-6-8-28(26-20)15(3)4)25-18(7-9-30-25)24(17)22-12-23(29)16(5)13-27(21)22;1-12(2)17-8-14-9-20(30-7-5-23(24,25)26)22-15(4-6-31-22)21(14)18-10-19(29)16(13(3)28)11-27(17)18;1-12(2)17-9-14-8-16(22-23-5-7-27-22)21-15(4-6-26-21)20(14)18-10-19(25)13(3)11-24(17)18/h4-8,14-17,23H,9-13H2,1-3H3;11-13,15,17,21,28H,3-10,14H2,1-2H3;6,8,10,12-15,21H,7,9,11H2,1-5H3;9-12,17H,4-8H2,1-3H3;5,7-8,10-12,17H,4,6,9H2,1-3H3.
What are the key properties of 10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one?
10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one has a molecular weight of 2098.54 g/mol, XLogP of 23.89, 21 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 10-acetyl-4-(2-phenylethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-acetyl-7-propan-2-yl-4-(3,3,3-trifluoropropoxy)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-(1-hydroxyethenyl)-4-(oxan-4-ylmethoxy)-7-propan-2-yl-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1-propan-2-ylpyrazol-3-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one;10-methyl-7-propan-2-yl-4-(1,3-thiazol-2-yl)-1,2,6,7-tetrahydro-[1]benzofuro[4,5-a]quinolizin-11-one is sourced from PubChem (CID 163600608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).