8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one

C27H22FNO6 — CID 2137050

IUPAC8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
SMILESCOc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc4c(cc3c2=O)OCCO4)cc1OC
InChIInChI=1S/C27H22FNO6/c1-32-22-8-7-16(11-23(22)33-2)26(30)19-15-29(14-17-5-3-4-6-20(17)28)21-13-25-24(34-9-10-35-25)12-18(21)27(19)31/h3-8,11-13,15H,9-10,14H2,1-2H3
InChIKeyUYTBRNVPQTZZKZ-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.21
Rot. Bonds6

About 8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one

8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one (PubChem CID 2137050) has the molecular formula C27H22FNO6 and a molecular weight of 475.47 g/mol. Its IUPAC name is 8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one.

Molecular Properties

Compound Name8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
PubChem CID2137050
Molecular FormulaC27H22FNO6
Molecular Weight475.47 g/mol
Exact Mass475.14
IUPAC Name8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one
SMILESCOc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc4c(cc3c2=O)OCCO4)cc1OC
InChIInChI=1S/C27H22FNO6/c1-32-22-8-7-16(11-23(22)33-2)26(30)19-15-29(14-17-5-3-4-6-20(17)28)21-13-25-24(34-9-10-35-25)12-18(21)27(19)31/h3-8,11-13,15H,9-10,14H2,1-2H3
InChIKeyUYTBRNVPQTZZKZ-UHFFFAOYSA-N
XLogP4.21
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one?
The IUPAC name of 8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one (CID 2137050) is 8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one.
What is the SMILES notation for 8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one?
The canonical SMILES for 8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one is COc1ccc(C(=O)c2cn(Cc3ccccc3F)c3cc4c(cc3c2=O)OCCO4)cc1OC.
What is the InChIKey of 8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one?
The InChIKey is UYTBRNVPQTZZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FNO6/c1-32-22-8-7-16(11-23(22)33-2)26(30)19-15-29(14-17-5-3-4-6-20(17)28)21-13-25-24(34-9-10-35-25)12-18(21)27(19)31/h3-8,11-13,15H,9-10,14H2,1-2H3.
What are the key properties of 8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one?
8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one has a molecular weight of 475.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxybenzoyl)-6-[(2-fluorophenyl)methyl]-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-9-one is sourced from PubChem (CID 2137050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).