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

C27H23F2NO6 — CID 91617359

IUPAC7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1-c1cc(F)cc(F)c1)C(=O)OC2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C27H23F2NO6/c1-30-7-6-13-10-19-25(35-12-34-19)26(33-3)21(13)23(30)24-17-4-5-18(32-2)20(22(17)27(31)36-24)14-8-15(28)11-16(29)9-14/h4-5,8-11,23-24H,6-7,12H2,1-3H3/t23-,24?/m1/s1
InChIKeyBYEWHSCNZITTAZ-MIHMCVIASA-N
MW495.48 g/mol
LogP4.82
Rot. Bonds4

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

7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (PubChem CID 91617359) has the molecular formula C27H23F2NO6 and a molecular weight of 495.48 g/mol. Its IUPAC name is 7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
PubChem CID91617359
Molecular FormulaC27H23F2NO6
Molecular Weight495.48 g/mol
Exact Mass495.15
IUPAC Name7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1-c1cc(F)cc(F)c1)C(=O)OC2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChIInChI=1S/C27H23F2NO6/c1-30-7-6-13-10-19-25(35-12-34-19)26(33-3)21(13)23(30)24-17-4-5-18(32-2)20(22(17)27(31)36-24)14-8-15(28)11-16(29)9-14/h4-5,8-11,23-24H,6-7,12H2,1-3H3/t23-,24?/m1/s1
InChIKeyBYEWHSCNZITTAZ-MIHMCVIASA-N
XLogP4.82
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.48
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;hydrobromide
CID 175174260
6,7-dimethoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one;hydron;chloride
CID 657273
(3R)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-7-methyl-3H-2-benzofuran-1-one
CID 59991422
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one;methylsulfinylmethane
CID 67557063
acetic acid;(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 174998224
6-hydroxy-7-methoxy-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3H-2-benzofuran-1-one
CID 18728260
(3S)-7-[(3,4-dimethoxyphenyl)methoxy]-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one
CID 11466969
[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-ethylcarbamate
CID 71491541
(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
[(1S)-5-methoxy-1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-oxo-1H-2-benzofuran-4-yl] N-benzylcarbamate
CID 71491496
CID 158150328
CID 158150328
CID 158899078
CID 158899078

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
The IUPAC name of 7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one (CID 91617359) is 7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
The canonical SMILES for 7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one is COc1ccc2c(c1-c1cc(F)cc(F)c1)C(=O)OC2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C.
What is the InChIKey of 7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
The InChIKey is BYEWHSCNZITTAZ-MIHMCVIASA-N. The full InChI is InChI=1S/C27H23F2NO6/c1-30-7-6-13-10-19-25(35-12-34-19)26(33-3)21(13)23(30)24-17-4-5-18(32-2)20(22(17)27(31)36-24)14-8-15(28)11-16(29)9-14/h4-5,8-11,23-24H,6-7,12H2,1-3H3/t23-,24?/m1/s1.
What are the key properties of 7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one?
7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one has a molecular weight of 495.48 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-difluorophenyl)-6-methoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 91617359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).