(3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one

C28H26FNO7 — CID 58501797

IUPAC(3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3ccc(F)cc3)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C28H26FNO7/c1-30-12-11-16-19(14-5-7-15(29)8-6-14)26-27(36-13-35-26)25(34-4)20(16)22(30)23-17-9-10-18(32-2)24(33-3)21(17)28(31)37-23/h5-10,22-23H,11-13H2,1-4H3/t22-,23+/m1/s1
InChIKeyKBLWURNGSBHAKZ-PKTZIBPZSA-N
MW507.51 g/mol
LogP4.69
Rot. Bonds5

About (3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one

(3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 58501797) has the molecular formula C28H26FNO7 and a molecular weight of 507.51 g/mol. Its IUPAC name is (3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID58501797
Molecular FormulaC28H26FNO7
Molecular Weight507.51 g/mol
Exact Mass507.17
IUPAC Name(3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3ccc(F)cc3)c3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C28H26FNO7/c1-30-12-11-16-19(14-5-7-15(29)8-6-14)26-27(36-13-35-26)25(34-4)20(16)22(30)23-17-9-10-18(32-2)24(33-3)21(17)28(31)37-23/h5-10,22-23H,11-13H2,1-4H3/t22-,23+/m1/s1
InChIKeyKBLWURNGSBHAKZ-PKTZIBPZSA-N
XLogP4.69
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 58501797) is (3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(c(-c3ccc(F)cc3)c3c(c2OC)OCO3)CCN1C.
What is the InChIKey of (3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is KBLWURNGSBHAKZ-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H26FNO7/c1-30-12-11-16-19(14-5-7-15(29)8-6-14)26-27(36-13-35-26)25(34-4)20(16)22(30)23-17-9-10-18(32-2)24(33-3)21(17)28(31)37-23/h5-10,22-23H,11-13H2,1-4H3/t22-,23+/m1/s1.
What are the key properties of (3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
(3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 507.51 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(5R)-9-(4-fluorophenyl)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 58501797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).