1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate

C33H34BrFN2O4 — CID 146368479

IUPAC1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
SMILESCCCC(F)OC(=O)CC(C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1OC
InChIInChI=1S/C33H34BrFN2O4/c1-5-11-28(35)41-29(38)19-33(3,25-14-9-10-15-27(25)40-4)20-36-32(39)30-21(2)31(22-12-7-6-8-13-22)37-26-17-16-23(34)18-24(26)30/h6-10,12-18,28H,5,11,19-20H2,1-4H3,(H,36,39)
InChIKeyZLJUQVUNFKTPFZ-UHFFFAOYSA-N
MW621.55 g/mol
LogP7.70
Rot. Bonds11

About 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate

1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate (PubChem CID 146368479) has the molecular formula C33H34BrFN2O4 and a molecular weight of 621.55 g/mol. Its IUPAC name is 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate.

Molecular Properties

Compound Name1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
PubChem CID146368479
Molecular FormulaC33H34BrFN2O4
Molecular Weight621.55 g/mol
Exact Mass620.17
IUPAC Name1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
SMILESCCCC(F)OC(=O)CC(C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1OC
InChIInChI=1S/C33H34BrFN2O4/c1-5-11-28(35)41-29(38)19-33(3,25-14-9-10-15-27(25)40-4)20-36-32(39)30-21(2)31(22-12-7-6-8-13-22)37-26-17-16-23(34)18-24(26)30/h6-10,12-18,28H,5,11,19-20H2,1-4H3,(H,36,39)
InChIKeyZLJUQVUNFKTPFZ-UHFFFAOYSA-N
XLogP7.70
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.55
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate with MolForge

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Related Compounds

1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate
CID 146368470
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
CID 142451274
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoic acid
CID 162679872
1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 146368432
(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-hydroxy-2-(2-methoxyphenyl)propanoic acid
CID 162679827
1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate
CID 146368476
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
CID 135358158
(2S)-3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)propanoic acid
CID 162679798
(3R)-4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2,2-difluoro-3-(2-methoxyphenyl)butanoic acid
CID 162679885
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chlorophenyl)-4-methylpentanoic acid
CID 162679894
tert-butyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 142451370
tert-butyl 5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-5-fluorophenyl)-4-methylpentanoate
CID 142451236

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate?
The IUPAC name of 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate (CID 146368479) is 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate.
What is the SMILES notation for 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate?
The canonical SMILES for 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate is CCCC(F)OC(=O)CC(C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1OC.
What is the InChIKey of 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate?
The InChIKey is ZLJUQVUNFKTPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BrFN2O4/c1-5-11-28(35)41-29(38)19-33(3,25-14-9-10-15-27(25)40-4)20-36-32(39)30-21(2)31(22-12-7-6-8-13-22)37-26-17-16-23(34)18-24(26)30/h6-10,12-18,28H,5,11,19-20H2,1-4H3,(H,36,39).
What are the key properties of 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate?
1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate has a molecular weight of 621.55 g/mol, XLogP of 7.70, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate is sourced from PubChem (CID 146368479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).