N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide

C27H23FN2O4 — CID 3194047

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide
SMILESCc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(F)c3)c(=O)[nH]c2c1
InChIInChI=1S/C27H23FN2O4/c1-16-8-17(2)22-12-20(26(31)29-23(22)9-16)14-30(27(32)19-4-3-5-21(28)11-19)13-18-6-7-24-25(10-18)34-15-33-24/h3-12H,13-15H2,1-2H3,(H,29,31)
InChIKeyHUUPGJVIGWDIIZ-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.86
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide

N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide (PubChem CID 3194047) has the molecular formula C27H23FN2O4 and a molecular weight of 458.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide
PubChem CID3194047
Molecular FormulaC27H23FN2O4
Molecular Weight458.49 g/mol
Exact Mass458.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide
SMILESCc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(F)c3)c(=O)[nH]c2c1
InChIInChI=1S/C27H23FN2O4/c1-16-8-17(2)22-12-20(26(31)29-23(22)9-16)14-30(27(32)19-4-3-5-21(28)11-19)13-18-6-7-24-25(10-18)34-15-33-24/h3-12H,13-15H2,1-2H3,(H,29,31)
InChIKeyHUUPGJVIGWDIIZ-UHFFFAOYSA-N
XLogP4.86
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1445670
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-methoxybenzamide
CID 3194048
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
CID 1458729
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(diethylamino)propyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]thiourea
CID 3171298
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1162111
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-methylbenzamide
CID 18116210
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1162109
4-bromo-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 3194044
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 42725647
N-(1,3-benzodioxol-5-ylmethyl)-4-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]benzenesulfonamide
CID 1169287
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1459218
N-(1,3-benzodioxol-5-ylmethyl)-3-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-4-methylbenzenesulfonamide
CID 1162117

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide (CID 3194047) is N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide is Cc1cc(C)c2cc(CN(Cc3ccc4c(c3)OCO4)C(=O)c3cccc(F)c3)c(=O)[nH]c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide?
The InChIKey is HUUPGJVIGWDIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O4/c1-16-8-17(2)22-12-20(26(31)29-23(22)9-16)14-30(27(32)19-4-3-5-21(28)11-19)13-18-6-7-24-25(10-18)34-15-33-24/h3-12H,13-15H2,1-2H3,(H,29,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide has a molecular weight of 458.49 g/mol, XLogP of 4.86, 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)-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-fluorobenzamide is sourced from PubChem (CID 3194047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).