(3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate

C26H24ClFN2O3 — CID 25207499

IUPAC(3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate
SMILESCC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)OCc3ccc(F)c(Cl)c3)ccc21
InChIInChI=1S/C26H24ClFN2O3/c1-17(31)30-13-12-26(2,19-6-4-3-5-7-19)21-15-20(9-11-24(21)30)29-25(32)33-16-18-8-10-23(28)22(27)14-18/h3-11,14-15H,12-13,16H2,1-2H3,(H,29,32)
InChIKeyIRWJUAWYXLTKDV-UHFFFAOYSA-N
MW466.94 g/mol
LogP6.29
Rot. Bonds4

About (3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate

(3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate (PubChem CID 25207499) has the molecular formula C26H24ClFN2O3 and a molecular weight of 466.94 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate
PubChem CID25207499
Molecular FormulaC26H24ClFN2O3
Molecular Weight466.94 g/mol
Exact Mass466.15
IUPAC Name(3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate
SMILESCC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)OCc3ccc(F)c(Cl)c3)ccc21
InChIInChI=1S/C26H24ClFN2O3/c1-17(31)30-13-12-26(2,19-6-4-3-5-7-19)21-15-20(9-11-24(21)30)29-25(32)33-16-18-8-10-23(28)22(27)14-18/h3-11,14-15H,12-13,16H2,1-2H3,(H,29,32)
InChIKeyIRWJUAWYXLTKDV-UHFFFAOYSA-N
XLogP6.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.94
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-chlorophenylamino)-4-ethyl-1-methyl-4-phenyl-1H-benzo[d][1,3]oxazin-2(4H)-one
CID 11176845
6-(3-chloro-4-fluorophenylamino)-4,4-diethyl-1-methyl-1H-benzo[d][1,3]oxazin-2(4H)-one
CID 11233809
6-(3-chlorophenylamino)-4,4-diethyl-1-methyl-1H-benzo[d][1,3]oxazin-2(4H)-one
CID 11739446
4-(4-chlorophenyl)-6-(3-chlorophenylamino)-4-ethyl-1-methyl-1H-benzo[d][1,3]oxazin-2(4H)-one
CID 44438267
1-(4-chlorophenyl)-2-(3,4-dihydroquinolin-1(2H)-yl)ethyl 2-fluorophenylcarbamate (6e)
CID 118986858
1-(4-chlorophenyl)-2-(3,4-dihydroquinolin-1(2H)-yl)ethyl 3-fluorophenylcarbamate (6f)
CID 118986859
1-(4-chlorophenyl)-2-(3,4-dihydroquinolin-1(2H)-yl)ethyl 4-fluorophenylcarbamate (6g)
CID 118986860
1-(4-chlorophenyl)-2-(3,4-dihydroquinolin-1(2H)-yl)ethyl o-tolylcarbamate (6b)
CID 118986855
(6-chloro-2-oxo-4-phenyl-1,4-dihydro-2H-3,1-benzoxazin-4-yl)methyl(4-fluorophenyl)carbamate
CID 44550045
1-(4-chlorophenyl)-2-(3,4-dihydroquinolin-1(2H)-yl)ethyl phenylcarbamate (6a)
CID 118986854
1-(4-chlorophenyl)-2-(3,4-dihydroquinolin-1(2H)-yl)ethyl m-tolylcarbamate (6c)
CID 118986856
(3-chlorophenyl)methyl N-(1'-acetyl-2',2'-dimethylspiro[cyclohexane-1,3'-indole]-5'-yl)carbamate
CID 171349897

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate?
The IUPAC name of (3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate (CID 25207499) is (3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate.
What is the SMILES notation for (3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate?
The canonical SMILES for (3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate is CC(=O)N1CCC(C)(c2ccccc2)c2cc(NC(=O)OCc3ccc(F)c(Cl)c3)ccc21.
What is the InChIKey of (3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate?
The InChIKey is IRWJUAWYXLTKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN2O3/c1-17(31)30-13-12-26(2,19-6-4-3-5-7-19)21-15-20(9-11-24(21)30)29-25(32)33-16-18-8-10-23(28)22(27)14-18/h3-11,14-15H,12-13,16H2,1-2H3,(H,29,32).
What are the key properties of (3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate?
(3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate has a molecular weight of 466.94 g/mol, XLogP of 6.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)methyl N-(1-acetyl-4-methyl-4-phenyl-2,3-dihydroquinolin-6-yl)carbamate is sourced from PubChem (CID 25207499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).