2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

C25H23BrFN3OS — CID 3416524

IUPAC2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H23BrFN3OS/c1-25(2)11-20-23(21(31)12-25)22(14-4-7-16(32-3)8-5-14)17(13-28)24(29)30(20)19-9-6-15(26)10-18(19)27/h4-10,22H,11-12,29H2,1-3H3
InChIKeyDINKEGHETBKYST-UHFFFAOYSA-N
MW512.45 g/mol
LogP6.25
Rot. Bonds3

About 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 3416524) has the molecular formula C25H23BrFN3OS and a molecular weight of 512.45 g/mol. Its IUPAC name is 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID3416524
Molecular FormulaC25H23BrFN3OS
Molecular Weight512.45 g/mol
Exact Mass511.07
IUPAC Name2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCSc1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C25H23BrFN3OS/c1-25(2)11-20-23(21(31)12-25)22(14-4-7-16(32-3)8-5-14)17(13-28)24(29)30(20)19-9-6-15(26)10-18(19)27/h4-10,22H,11-12,29H2,1-3H3
InChIKeyDINKEGHETBKYST-UHFFFAOYSA-N
XLogP6.25
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.45
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 3416524) is 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is CSc1ccc(C2C(C#N)=C(N)N(c3ccc(Br)cc3F)C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is DINKEGHETBKYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrFN3OS/c1-25(2)11-20-23(21(31)12-25)22(14-4-7-16(32-3)8-5-14)17(13-28)24(29)30(20)19-9-6-15(26)10-18(19)27/h4-10,22H,11-12,29H2,1-3H3.
What are the key properties of 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 512.45 g/mol, XLogP of 6.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-bromo-2-fluorophenyl)-7,7-dimethyl-4-(4-methylsulfanylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 3416524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).