N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide

C27H21FN2O7 — CID 2136501

IUPACN-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
SMILESCOc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)Nc3ccc4c(c3)OCO4)c2cc1OC
InChIInChI=1S/C27H21FN2O7/c1-34-22-10-18-20(11-23(22)35-2)30(12-19(27(18)33)26(32)15-3-5-16(28)6-4-15)13-25(31)29-17-7-8-21-24(9-17)37-14-36-21/h3-12H,13-14H2,1-2H3,(H,29,31)
InChIKeySZEYUBSWVIHYTG-UHFFFAOYSA-N
MW504.47 g/mol
LogP3.76
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide (PubChem CID 2136501) has the molecular formula C27H21FN2O7 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
PubChem CID2136501
Molecular FormulaC27H21FN2O7
Molecular Weight504.47 g/mol
Exact Mass504.13
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
SMILESCOc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)Nc3ccc4c(c3)OCO4)c2cc1OC
InChIInChI=1S/C27H21FN2O7/c1-34-22-10-18-20(11-23(22)35-2)30(12-19(27(18)33)26(32)15-3-5-16(28)6-4-15)13-25(31)29-17-7-8-21-24(9-17)37-14-36-21/h3-12H,13-14H2,1-2H3,(H,29,31)
InChIKeySZEYUBSWVIHYTG-UHFFFAOYSA-N
XLogP3.76
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-4-oxoquinolin-1-yl]acetamide
CID 20868909
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-ethoxybenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
CID 2138160
2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]-N-(4-fluorophenyl)acetamide
CID 2136553
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[6-fluoro-3-(4-methoxybenzoyl)-4-oxoquinolin-1-yl]acetamide
CID 2137960
N-(4-ethoxyphenyl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
CID 20868855
2-[8-(4-fluorobenzoyl)-9-oxo-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-6-yl]-N-(3-methoxyphenyl)acetamide
CID 2136321
2-[6,7-dimethoxy-3-(4-methoxybenzoyl)-4-oxoquinolin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 20868848
2-[6-chloro-3-(4-fluorobenzoyl)-4-oxoquinolin-1-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 18560394
N-(1,3-benzodioxol-5-yl)-2-(3-benzoyl-6-methyl-4-oxoquinolin-1-yl)acetamide
CID 18560084
N-(1,3-benzodioxol-5-yl)-2-[6-ethyl-3-(4-methylbenzoyl)-4-oxoquinolin-1-yl]acetamide
CID 18560350
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(3,4-dimethylbenzoyl)-6-methoxy-4-oxoquinolin-1-yl]acetamide
CID 2136173
N-(4-chlorophenyl)-2-[3-(4-ethylbenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide
CID 2141192

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide (CID 2136501) is N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide is COc1cc2c(=O)c(C(=O)c3ccc(F)cc3)cn(CC(=O)Nc3ccc4c(c3)OCO4)c2cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide?
The InChIKey is SZEYUBSWVIHYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN2O7/c1-34-22-10-18-20(11-23(22)35-2)30(12-19(27(18)33)26(32)15-3-5-16(28)6-4-15)13-25(31)29-17-7-8-21-24(9-17)37-14-36-21/h3-12H,13-14H2,1-2H3,(H,29,31).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide has a molecular weight of 504.47 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[3-(4-fluorobenzoyl)-6,7-dimethoxy-4-oxoquinolin-1-yl]acetamide is sourced from PubChem (CID 2136501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).