N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide

C28H25FN2O7 — CID 20868881

IUPACN-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(OC)c(OC)cc32)c(OC)c1
InChIInChI=1S/C28H25FN2O7/c1-35-18-9-10-21(23(11-18)36-2)30-26(32)15-31-14-20(27(33)16-5-7-17(29)8-6-16)28(34)19-12-24(37-3)25(38-4)13-22(19)31/h5-14H,15H2,1-4H3,(H,30,32)
InChIKeyIKAFHQFBXUORSP-UHFFFAOYSA-N
MW520.51 g/mol
LogP4.04
Rot. Bonds9

About N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide

N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide (PubChem CID 20868881) has the molecular formula C28H25FN2O7 and a molecular weight of 520.51 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
PubChem CID20868881
Molecular FormulaC28H25FN2O7
Molecular Weight520.51 g/mol
Exact Mass520.16
IUPAC NameN-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
SMILESCOc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(OC)c(OC)cc32)c(OC)c1
InChIInChI=1S/C28H25FN2O7/c1-35-18-9-10-21(23(11-18)36-2)30-26(32)15-31-14-20(27(33)16-5-7-17(29)8-6-16)28(34)19-12-24(37-3)25(38-4)13-22(19)31/h5-14H,15H2,1-4H3,(H,30,32)
InChIKeyIKAFHQFBXUORSP-UHFFFAOYSA-N
XLogP4.04
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 54.04
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-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide (CID 20868881) is N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide is COc1ccc(NC(=O)Cn2cc(C(=O)c3ccc(F)cc3)c(=O)c3cc(OC)c(OC)cc32)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide?
The InChIKey is IKAFHQFBXUORSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN2O7/c1-35-18-9-10-21(23(11-18)36-2)30-26(32)15-31-14-20(27(33)16-5-7-17(29)8-6-16)28(34)19-12-24(37-3)25(38-4)13-22(19)31/h5-14H,15H2,1-4H3,(H,30,32).
What are the key properties of N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide?
N-(2,4-dimethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide has a molecular weight of 520.51 g/mol, XLogP of 4.04, 9 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-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide is sourced from PubChem (CID 20868881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).