1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate

C34H35BrClFN2O3 — CID 146368432

IUPAC1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
SMILESCCCC(F)OC(=O)CCCC(C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1Cl
InChIInChI=1S/C34H35BrClFN2O3/c1-4-11-29(37)42-30(40)16-10-19-34(3,26-14-8-9-15-27(26)36)21-38-33(41)31-22(2)32(23-12-6-5-7-13-23)39-28-18-17-24(35)20-25(28)31/h5-9,12-15,17-18,20,29H,4,10-11,16,19,21H2,1-3H3,(H,38,41)
InChIKeyCPCVENJXUIKVMP-UHFFFAOYSA-N
MW654.02 g/mol
LogP9.12
Rot. Bonds12

About 1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate

1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate (PubChem CID 146368432) has the molecular formula C34H35BrClFN2O3 and a molecular weight of 654.02 g/mol. Its IUPAC name is 1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate.

Molecular Properties

Compound Name1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
PubChem CID146368432
Molecular FormulaC34H35BrClFN2O3
Molecular Weight654.02 g/mol
Exact Mass652.15
IUPAC Name1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate
SMILESCCCC(F)OC(=O)CCCC(C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1Cl
InChIInChI=1S/C34H35BrClFN2O3/c1-4-11-29(37)42-30(40)16-10-19-34(3,26-14-8-9-15-27(26)36)21-38-33(41)31-22(2)32(23-12-6-5-7-13-23)39-28-18-17-24(35)20-25(28)31/h5-9,12-15,17-18,20,29H,4,10-11,16,19,21H2,1-3H3,(H,38,41)
InChIKeyCPCVENJXUIKVMP-UHFFFAOYSA-N
XLogP9.12
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.02
LogP ≤ 59.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate?
The IUPAC name of 1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate (CID 146368432) is 1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate.
What is the SMILES notation for 1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate?
The canonical SMILES for 1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate is CCCC(F)OC(=O)CCCC(C)(CNC(=O)c1c(C)c(-c2ccccc2)nc2ccc(Br)cc12)c1ccccc1Cl.
What is the InChIKey of 1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate?
The InChIKey is CPCVENJXUIKVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35BrClFN2O3/c1-4-11-29(37)42-30(40)16-10-19-34(3,26-14-8-9-15-27(26)36)21-38-33(41)31-22(2)32(23-12-6-5-7-13-23)39-28-18-17-24(35)20-25(28)31/h5-9,12-15,17-18,20,29H,4,10-11,16,19,21H2,1-3H3,(H,38,41).
What are the key properties of 1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate?
1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate has a molecular weight of 654.02 g/mol, XLogP of 9.12, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 6-[(6-bromo-3-methyl-2-phenylquinoline-4-carbonyl)amino]-5-(2-chlorophenyl)-5-methylhexanoate is sourced from PubChem (CID 146368432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).