(4R,7R)-4-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one

C26H26N2O5 — CID 136689458

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

(4R,7R)-4-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (PubChem CID 136689458) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is (4R,7R)-4-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

Molecular Properties

• Compound Name: (4R,7R)-4-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
• PubChem CID: 136689458
• Molecular Formula: C26H26N2O5
• Molecular Weight: 446.50 g/mol
• Exact Mass: 446.18
• IUPAC Name: (4R,7R)-4-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one
• SMILES: CCOc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(O)c(OC)c3)CC2=O)Nc2onc(C)c21
• InChI: InChI=1S/C26H26N2O5/c1-4-32-21-8-6-5-7-17(21)24-23-14(2)28-33-26(23)27-18-11-16(12-20(30)25(18)24)15-9-10-19(29)22(13-15)31-3/h5-10,13,16,24,27,29H,4,11-12H2,1-3H3/t16-,24-/m1/s1
• InChIKey: QUFAHBDDTDEJPC-VOIUYBSRSA-N
• XLogP: 5.05
• TPSA: 93.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.50
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (4R,7R)-4-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one (CID 136689458) is (4R,7R)-4-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one.

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

The canonical SMILES for (4R,7R)-4-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is CCOc1ccccc1[C@H]1C2=C(C[C@@H](c3ccc(O)c(OC)c3)CC2=O)Nc2onc(C)c21.

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

The InChIKey is QUFAHBDDTDEJPC-VOIUYBSRSA-N. The full InChI is InChI=1S/C26H26N2O5/c1-4-32-21-8-6-5-7-17(21)24-23-14(2)28-33-26(23)27-18-11-16(12-20(30)25(18)24)15-9-10-19(29)22(13-15)31-3/h5-10,13,16,24,27,29H,4,11-12H2,1-3H3/t16-,24-/m1/s1.

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

(4R,7R)-4-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one has a molecular weight of 446.50 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7R)-4-(2-ethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)-3-methyl-6,7,8,9-tetrahydro-4H-[1,2]oxazolo[5,4-b]quinolin-5-one is sourced from PubChem (CID 136689458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).