(4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

C23H18Cl2N2O3 — CID 136743560

About (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

(4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 136743560) has the molecular formula C23H18Cl2N2O3 and a molecular weight of 441.31 g/mol. Its IUPAC name is (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

• Compound Name: (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
• PubChem CID: 136743560
• Molecular Formula: C23H18Cl2N2O3
• Molecular Weight: 441.31 g/mol
• Exact Mass: 440.07
• IUPAC Name: (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
• SMILES: Cc1noc2c1[C@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@@H](c3ccccc3O)CC1=O)N2
• InChI: InChI=1S/C23H18Cl2N2O3/c1-11-20-21(12-6-7-15(24)16(25)8-12)22-17(26-23(20)30-27-11)9-13(10-19(22)29)14-4-2-3-5-18(14)28/h2-8,13,21,26,28H,9-10H2,1H3/t13-,21+/m1/s1
• InChIKey: AKLUZVOIEKVLJU-ASSNKEHSSA-N
• XLogP: 5.95
• TPSA: 75.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.31
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?

The IUPAC name of (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 136743560) is (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

What is the SMILES notation for (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?

The canonical SMILES for (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is Cc1noc2c1[C@H](c1ccc(Cl)c(Cl)c1)C1=C(C[C@@H](c3ccccc3O)CC1=O)N2.

What is the InChIKey of (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?

The InChIKey is AKLUZVOIEKVLJU-ASSNKEHSSA-N. The full InChI is InChI=1S/C23H18Cl2N2O3/c1-11-20-21(12-6-7-15(24)16(25)8-12)22-17(26-23(20)30-27-11)9-13(10-19(22)29)14-4-2-3-5-18(14)28/h2-8,13,21,26,28H,9-10H2,1H3/t13-,21+/m1/s1.

What are the key properties of (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?

(4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 441.31 g/mol, XLogP of 5.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-4-(3,4-dichlorophenyl)-7-(2-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 136743560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).