2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C31H27F2N3O2 — CID 4165412

IUPAC2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1COc1ccc(F)cc1
InChIInChI=1S/C31H27F2N3O2/c1-18-14-19(2)25(15-20(18)17-38-24-12-8-22(33)9-13-24)29-26(16-34)31(35)36(23-10-6-21(32)7-11-23)27-4-3-5-28(37)30(27)29/h6-15,29H,3-5,17,35H2,1-2H3
InChIKeyNBLMZBKTWMOWRS-UHFFFAOYSA-N
MW511.57 g/mol
LogP6.47
Rot. Bonds5

About 2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4165412) has the molecular formula C31H27F2N3O2 and a molecular weight of 511.57 g/mol. Its IUPAC name is 2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4165412
Molecular FormulaC31H27F2N3O2
Molecular Weight511.57 g/mol
Exact Mass511.21
IUPAC Name2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1COc1ccc(F)cc1
InChIInChI=1S/C31H27F2N3O2/c1-18-14-19(2)25(15-20(18)17-38-24-12-8-22(33)9-13-24)29-26(16-34)31(35)36(23-10-6-21(32)7-11-23)27-4-3-5-28(37)30(27)29/h6-15,29H,3-5,17,35H2,1-2H3
InChIKeyNBLMZBKTWMOWRS-UHFFFAOYSA-N
XLogP6.47
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.57
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4165412) is 2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is Cc1cc(C)c(C2C(C#N)=C(N)N(c3ccc(F)cc3)C3=C2C(=O)CCC3)cc1COc1ccc(F)cc1.
What is the InChIKey of 2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is NBLMZBKTWMOWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O2/c1-18-14-19(2)25(15-20(18)17-38-24-12-8-22(33)9-13-24)29-26(16-34)31(35)36(23-10-6-21(32)7-11-23)27-4-3-5-28(37)30(27)29/h6-15,29H,3-5,17,35H2,1-2H3.
What are the key properties of 2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 511.57 g/mol, XLogP of 6.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[5-[(4-fluorophenoxy)methyl]-2,4-dimethylphenyl]-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4165412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).