2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide

C43H37ClN4O3 — CID 22713817

About 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide

2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide (PubChem CID 22713817) has the molecular formula C43H37ClN4O3 and a molecular weight of 693.25 g/mol. Its IUPAC name is 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide
• PubChem CID: 22713817
• Molecular Formula: C43H37ClN4O3
• Molecular Weight: 693.25 g/mol
• Exact Mass: 692.26
• IUPAC Name: 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide
• SMILES: Cc1onc2c1c(=O)n(C1CCCC(NC(=O)C(Nc3ccccc3)c3ccccc3)C1)c1c(-c3ccccc3-c3ccccc3)ccc(Cl)c21
• InChI: InChI=1S/C43H37ClN4O3/c1-27-37-40(47-51-27)38-36(44)25-24-35(34-23-12-11-22-33(34)28-14-5-2-6-15-28)41(38)48(43(37)50)32-21-13-20-31(26-32)46-42(49)39(29-16-7-3-8-17-29)45-30-18-9-4-10-19-30/h2-12,14-19,22-25,31-32,39,45H,13,20-21,26H2,1H3,(H,46,49)
• InChIKey: DVDFIPDAQNJFBH-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 89.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.25
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide?

The IUPAC name of 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide (CID 22713817) is 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide.

What is the SMILES notation for 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide?

The canonical SMILES for 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide is Cc1onc2c1c(=O)n(C1CCCC(NC(=O)C(Nc3ccccc3)c3ccccc3)C1)c1c(-c3ccccc3-c3ccccc3)ccc(Cl)c21.

What is the InChIKey of 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide?

The InChIKey is DVDFIPDAQNJFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H37ClN4O3/c1-27-37-40(47-51-27)38-36(44)25-24-35(34-23-12-11-22-33(34)28-14-5-2-6-15-28)41(38)48(43(37)50)32-21-13-20-31(26-32)46-42(49)39(29-16-7-3-8-17-29)45-30-18-9-4-10-19-30/h2-12,14-19,22-25,31-32,39,45H,13,20-21,26H2,1H3,(H,46,49).

What are the key properties of 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide?

2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide has a molecular weight of 693.25 g/mol, XLogP of 9.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-anilino-N-[3-[9-chloro-3-methyl-4-oxo-6-(2-phenylphenyl)-[1,2]oxazolo[4,3-c]quinolin-5-yl]cyclohexyl]-2-phenylacetamide is sourced from PubChem (CID 22713817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).