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

C25H23ClN2O4 — CID 135911275

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

(4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 135911275) has the molecular formula C25H23ClN2O4 and a molecular weight of 450.92 g/mol. Its IUPAC name is (4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

• Compound Name: (4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
• PubChem CID: 135911275
• Molecular Formula: C25H23ClN2O4
• Molecular Weight: 450.92 g/mol
• Exact Mass: 450.13
• IUPAC Name: (4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
• SMILES: COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3onc(C)c32)cc1OC
• InChI: InChI=1S/C25H23ClN2O4/c1-13-22-23(15-6-9-20(30-2)21(12-15)31-3)24-18(27-25(22)32-28-13)10-16(11-19(24)29)14-4-7-17(26)8-5-14/h4-9,12,16,23,27H,10-11H2,1-3H3/t16-,23+/m1/s1
• InChIKey: KAYOOQJODQPDJX-MWTRTKDXSA-N
• XLogP: 5.61
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.92
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 135911275) is (4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-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)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one?

The canonical SMILES for (4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is COc1ccc([C@@H]2C3=C(C[C@@H](c4ccc(Cl)cc4)CC3=O)Nc3onc(C)c32)cc1OC.

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

The InChIKey is KAYOOQJODQPDJX-MWTRTKDXSA-N. The full InChI is InChI=1S/C25H23ClN2O4/c1-13-22-23(15-6-9-20(30-2)21(12-15)31-3)24-18(27-25(22)32-28-13)10-16(11-19(24)29)14-4-7-17(26)8-5-14/h4-9,12,16,23,27H,10-11H2,1-3H3/t16-,23+/m1/s1.

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

(4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 450.92 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R)-7-(4-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 135911275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).