3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide

C29H27FN2O4 — CID 42278089

IUPAC3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide
SMILESCOCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1cccc(F)c1
InChIInChI=1S/C29H27FN2O4/c1-19-7-3-4-10-24(19)28-22(13-21-15-26-27(36-18-35-26)16-25(21)31-28)17-32(11-6-12-34-2)29(33)20-8-5-9-23(30)14-20/h3-5,7-10,13-16H,6,11-12,17-18H2,1-2H3
InChIKeyYPYOMNWIVQURED-UHFFFAOYSA-N
MW486.54 g/mol
LogP5.76
Rot. Bonds8

About 3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide

3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide (PubChem CID 42278089) has the molecular formula C29H27FN2O4 and a molecular weight of 486.54 g/mol. Its IUPAC name is 3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide
PubChem CID42278089
Molecular FormulaC29H27FN2O4
Molecular Weight486.54 g/mol
Exact Mass486.20
IUPAC Name3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide
SMILESCOCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1cccc(F)c1
InChIInChI=1S/C29H27FN2O4/c1-19-7-3-4-10-24(19)28-22(13-21-15-26-27(36-18-35-26)16-25(21)31-28)17-32(11-6-12-34-2)29(33)20-8-5-9-23(30)14-20/h3-5,7-10,13-16H,6,11-12,17-18H2,1-2H3
InChIKeyYPYOMNWIVQURED-UHFFFAOYSA-N
XLogP5.76
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxypropyl)-2,5-dimethyl-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]pyrazole-3-carboxamide
CID 26355965
N-(3-methoxypropyl)-5,6-dimethyl-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-2-oxo-1H-pyridine-3-carboxamide
CID 45210172
N-[[7-methoxy-2-(2-methylphenyl)quinolin-3-yl]methyl]-N-(3-methoxypropyl)oxolane-2-carboxamide
CID 45240875
2-[[(3-fluorobenzoyl)-(3-methoxypropyl)amino]methyl]-N-(3-methoxypropyl)-1,3-oxazole-4-carboxamide
CID 4567958
3-fluoro-N-(2-methoxyethyl)-N-[(6-methyl-2-pyrrolidin-1-ylquinolin-3-yl)methyl]benzamide
CID 42499083
N-(3-methoxypropyl)-N-[(6-thiophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]cyclohexanecarboxamide
CID 42482769
N-[[6-(3-chlorophenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]-N-(2-methoxyethyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 25465139
N-(1,3-benzodioxol-5-ylmethyl)-3-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1445670
N-[(6-chloro-[1,3]dioxolo[4,5-g]quinolin-7-yl)methyl]-N-(2-methoxyethyl)thiophene-2-carboxamide
CID 3216993
N-[2-(dimethylamino)ethyl]-3-fluoro-N-[[2-(4-methoxyphenyl)-7-methylsulfanylquinolin-3-yl]methyl]benzamide
CID 26339886
3-fluoro-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methoxypropyl)benzamide
CID 5095440
N-[2-[benzyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(3-methoxypropyl)benzamide
CID 4259717

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide?
The IUPAC name of 3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide (CID 42278089) is 3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide.
What is the SMILES notation for 3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide?
The canonical SMILES for 3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide is COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide?
The InChIKey is YPYOMNWIVQURED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O4/c1-19-7-3-4-10-24(19)28-22(13-21-15-26-27(36-18-35-26)16-25(21)31-28)17-32(11-6-12-34-2)29(33)20-8-5-9-23(30)14-20/h3-5,7-10,13-16H,6,11-12,17-18H2,1-2H3.
What are the key properties of 3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide?
3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide has a molecular weight of 486.54 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(3-methoxypropyl)-N-[[6-(2-methylphenyl)-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl]benzamide is sourced from PubChem (CID 42278089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).