(4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C25H23ClFN3O3 — CID 126149919

About (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126149919) has the molecular formula C25H23ClFN3O3 and a molecular weight of 467.93 g/mol. Its IUPAC name is (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 126149919
• Molecular Formula: C25H23ClFN3O3
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.14
• IUPAC Name: (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: COc1cc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1F
• InChI: InChI=1S/C25H23ClFN3O3/c1-30-19-8-5-9-20(31)23(19)22(16(12-28)25(30)29)15-10-17(26)24(21(11-15)32-2)33-13-14-6-3-4-7-18(14)27/h3-4,6-7,10-11,22H,5,8-9,13,29H2,1-2H3/t22-/m1/s1
• InChIKey: MVVZDBAHWJQAIY-JOCHJYFZSA-N
• XLogP: 4.80
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126149919) is (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc(Cl)c1OCc1ccccc1F.

What is the InChIKey of (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is MVVZDBAHWJQAIY-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23ClFN3O3/c1-30-19-8-5-9-20(31)23(19)22(16(12-28)25(30)29)15-10-17(26)24(21(11-15)32-2)33-13-14-6-3-4-7-18(14)27/h3-4,6-7,10-11,22H,5,8-9,13,29H2,1-2H3/t22-/m1/s1.

What are the key properties of (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 467.93 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-amino-4-[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126149919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).