N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide

C28H23FN2O7 — CID 2136323

IUPACN-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCCO4)c(OC)c1
InChIInChI=1S/C28H23FN2O7/c1-35-18-7-8-21(23(11-18)36-2)30-26(32)15-31-14-20(27(33)16-3-5-17(29)6-4-16)28(34)19-12-24-25(13-22(19)31)38-10-9-37-24/h3-8,11-14H,9-10,15H2,1-2H3,(H,30,32)
InChIKeyPAURNNBLBPUKFN-UHFFFAOYSA-N
MW518.50 g/mol
LogP3.80
Rot. Bonds7

About N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide

N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide (PubChem CID 2136323) has the molecular formula C28H23FN2O7 and a molecular weight of 518.50 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide
PubChem CID2136323
Molecular FormulaC28H23FN2O7
Molecular Weight518.50 g/mol
Exact Mass518.15
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCCO4)c(OC)c1
InChIInChI=1S/C28H23FN2O7/c1-35-18-7-8-21(23(11-18)36-2)30-26(32)15-31-14-20(27(33)16-3-5-17(29)6-4-16)28(34)19-12-24-25(13-22(19)31)38-10-9-37-24/h3-8,11-14H,9-10,15H2,1-2H3,(H,30,32)
InChIKeyPAURNNBLBPUKFN-UHFFFAOYSA-N
XLogP3.80
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide (CID 2136323) is N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide is COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc4c(cc32)OCCO4)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?
The InChIKey is PAURNNBLBPUKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O7/c1-35-18-7-8-21(23(11-18)36-2)30-26(32)15-31-14-20(27(33)16-3-5-17(29)6-4-16)28(34)19-12-24-25(13-22(19)31)38-10-9-37-24/h3-8,11-14H,9-10,15H2,1-2H3,(H,30,32).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide has a molecular weight of 518.50 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]acetamide is sourced from PubChem (CID 2136323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).