N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide

C26H21FN2O4 — CID 1445670

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
SMILESCc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(F)c3)c(=O)[nH]c12
InChIInChI=1S/C26H21FN2O4/c1-16-4-2-5-18-11-20(25(30)28-24(16)18)14-29(26(31)19-6-3-7-21(27)12-19)13-17-8-9-22-23(10-17)33-15-32-22/h2-12H,13-15H2,1H3,(H,28,30)
InChIKeyYXAUEIUCGWZISY-UHFFFAOYSA-N
MW444.46 g/mol
LogP4.55
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide (PubChem CID 1445670) has the molecular formula C26H21FN2O4 and a molecular weight of 444.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
PubChem CID1445670
Molecular FormulaC26H21FN2O4
Molecular Weight444.46 g/mol
Exact Mass444.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
SMILESCc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(F)c3)c(=O)[nH]c12
InChIInChI=1S/C26H21FN2O4/c1-16-4-2-5-18-11-20(25(30)28-24(16)18)14-29(26(31)19-6-3-7-21(27)12-19)13-17-8-9-22-23(10-17)33-15-32-22/h2-12H,13-15H2,1H3,(H,28,30)
InChIKeyYXAUEIUCGWZISY-UHFFFAOYSA-N
XLogP4.55
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide
CID 3194047
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1467509
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110324417
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-methylpropanamide
CID 68901704
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1459218
1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)thiourea
CID 1136822
1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea
CID 1462862
N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-propylpyridine-4-carboxamide
CID 1383260
ethyl 6-[[1,3-benzodioxol-5-ylmethyl-(3-fluorobenzoyl)amino]methyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 5303497
N-(1,3-benzodioxol-5-ylmethyl)-5-methyl-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3183812
N-(1,3-benzodioxol-5-ylmethyl)-N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]propanamide
CID 1458883

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide (CID 1445670) is N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide is Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(F)c3)c(=O)[nH]c12.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide?
The InChIKey is YXAUEIUCGWZISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O4/c1-16-4-2-5-18-11-20(25(30)28-24(16)18)14-29(26(31)19-6-3-7-21(27)12-19)13-17-8-9-22-23(10-17)33-15-32-22/h2-12H,13-15H2,1H3,(H,28,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide has a molecular weight of 444.46 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide is sourced from PubChem (CID 1445670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).