(3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate

C26H21F2NO6 — CID 53092724

IUPAC(3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOc1ccc(-n2cc(C(=O)OCc3ccc(F)c(F)c3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C26H21F2NO6/c1-32-17-7-5-16(6-8-17)29-13-20(26(31)35-14-15-4-9-21(27)22(28)10-15)18-11-23(33-2)24(34-3)12-19(18)25(29)30/h4-13H,14H2,1-3H3
InChIKeyCJXMYTDHISIGMI-UHFFFAOYSA-N
MW481.45 g/mol
LogP4.65
Rot. Bonds7

About (3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate

(3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate (PubChem CID 53092724) has the molecular formula C26H21F2NO6 and a molecular weight of 481.45 g/mol. Its IUPAC name is (3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Name(3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
PubChem CID53092724
Molecular FormulaC26H21F2NO6
Molecular Weight481.45 g/mol
Exact Mass481.13
IUPAC Name(3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
SMILESCOc1ccc(-n2cc(C(=O)OCc3ccc(F)c(F)c3)c3cc(OC)c(OC)cc3c2=O)cc1
InChIInChI=1S/C26H21F2NO6/c1-32-17-7-5-16(6-8-17)29-13-20(26(31)35-14-15-4-9-21(27)22(28)10-15)18-11-23(33-2)24(34-3)12-19(18)25(29)30/h4-13H,14H2,1-3H3
InChIKeyCJXMYTDHISIGMI-UHFFFAOYSA-N
XLogP4.65
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

pyridin-3-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391481
furan-2-ylmethyl 6,7-dimethoxy-2-(4-methylphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092732
pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391480
(3-fluoro-4-methoxyphenyl)methyl naphthalene-1-carboxylate
CID 7785264
N-(2,6-difluorophenyl)-2-(4-ethoxyphenyl)-6,7-dimethoxy-1-oxoisoquinoline-4-carboxamide
CID 4694947
(4-methoxyphenyl)methyl 4-amino-2,5-difluorobenzoate
CID 104700445
(3-fluoro-4-methoxyphenyl)methyl 3,5-dimethoxybenzoate
CID 2629800
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220
2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092714
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(pyrrolidine-1-carbonyl)isoquinolin-1-one
CID 4695030
(3-fluoro-4-methoxyphenyl)methyl 2-amino-4-chlorobenzoate
CID 60643048
2-(4-ethoxyphenyl)-6,7-dimethoxy-4-(4-methylpiperazin-4-ium-1-carbonyl)isoquinolin-1-one
CID 3287682

Frequently Asked Questions

What is the IUPAC name of (3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The IUPAC name of (3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate (CID 53092724) is (3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate.
What is the SMILES notation for (3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The canonical SMILES for (3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate is COc1ccc(-n2cc(C(=O)OCc3ccc(F)c(F)c3)c3cc(OC)c(OC)cc3c2=O)cc1.
What is the InChIKey of (3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
The InChIKey is CJXMYTDHISIGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO6/c1-32-17-7-5-16(6-8-17)29-13-20(26(31)35-14-15-4-9-21(27)22(28)10-15)18-11-23(33-2)24(34-3)12-19(18)25(29)30/h4-13H,14H2,1-3H3.
What are the key properties of (3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate?
(3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate has a molecular weight of 481.45 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluorophenyl)methyl 6,7-dimethoxy-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate is sourced from PubChem (CID 53092724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).