1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate

C31H28BrClF2N2O3 — CID 146368476

IUPAC1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate
SMILESCCCC(F)OC(=O)CC(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)c1c(F)cccc1Cl
InChIInChI=1S/C31H28BrClF2N2O3/c1-3-8-26(35)40-27(38)15-20(29-23(33)11-7-12-24(29)34)17-36-31(39)28-18(2)30(19-9-5-4-6-10-19)37-25-14-13-21(32)16-22(25)28/h4-7,9-14,16,20,26H,3,8,15,17H2,1-2H3,(H,36,39)
InChIKeyYIMXGWCMFISHDA-UHFFFAOYSA-N
MW629.93 g/mol
LogP8.31
Rot. Bonds10

About 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate

1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate (PubChem CID 146368476) has the molecular formula C31H28BrClF2N2O3 and a molecular weight of 629.93 g/mol. Its IUPAC name is 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate.

Molecular Properties

Compound Name1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate
PubChem CID146368476
Molecular FormulaC31H28BrClF2N2O3
Molecular Weight629.93 g/mol
Exact Mass628.09
IUPAC Name1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate
SMILESCCCC(F)OC(=O)CC(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)c1c(F)cccc1Cl
InChIInChI=1S/C31H28BrClF2N2O3/c1-3-8-26(35)40-27(38)15-20(29-23(33)11-7-12-24(29)34)17-36-31(39)28-18(2)30(19-9-5-4-6-10-19)37-25-14-13-21(32)16-22(25)28/h4-7,9-14,16,20,26H,3,8,15,17H2,1-2H3,(H,36,39)
InChIKeyYIMXGWCMFISHDA-UHFFFAOYSA-N
XLogP8.31
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.93
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate with MolForge

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Related Compounds

tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate
CID 142451627
1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
CID 146368432
(4S)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-chloro-3,6-difluorophenyl)pentanoic acid
CID 162679907
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(2-fluorophenyl)pentanoic acid
CID 162679908
1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)-3-methylbutanoate
CID 146368479
1-fluorobutyl 5-[[6-bromo-2-(3-fluoropiperidin-1-yl)-3-methylquinoline-4-carbonyl]amino]-4-(2,6-difluorophenyl)pentanoate
CID 146368318
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-phenylbutanoic acid
CID 135357796
1-fluorobutyl 3-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-2-(2-methoxyphenyl)-2-methylpropanoate
CID 146368470
(4R)-5-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-4-(5-fluoro-2-methylphenyl)pentanoic acid
CID 162679927
1-fluorobutyl 5-[[6-bromo-2-[(3S)-3-fluoropyrrolidin-1-yl]-3-methylquinoline-4-carbonyl]amino]-4-(2-chlorophenyl)pentanoate
CID 146368280
4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-methoxyphenyl)butanoic acid
CID 135358158
tert-butyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethyl)phenyl]butanoate
CID 146325505

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate?
The IUPAC name of 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate (CID 146368476) is 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate.
What is the SMILES notation for 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate?
The canonical SMILES for 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate is CCCC(F)OC(=O)CC(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)c1c(F)cccc1Cl.
What is the InChIKey of 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate?
The InChIKey is YIMXGWCMFISHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BrClF2N2O3/c1-3-8-26(35)40-27(38)15-20(29-23(33)11-7-12-24(29)34)17-36-31(39)28-18(2)30(19-9-5-4-6-10-19)37-25-14-13-21(32)16-22(25)28/h4-7,9-14,16,20,26H,3,8,15,17H2,1-2H3,(H,36,39).
What are the key properties of 1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate?
1-fluorobutyl 4-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-3-(2-chloro-6-fluorophenyl)butanoate has a molecular weight of 629.93 g/mol, XLogP of 8.31, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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-chloro-6-fluorophenyl)butanoate is sourced from PubChem (CID 146368476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).