4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile

C26H20ClN3O2 — CID 158215363

About 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile

4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile (PubChem CID 158215363) has the molecular formula C26H20ClN3O2 and a molecular weight of 441.92 g/mol. Its IUPAC name is 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile.

Molecular Properties

• Compound Name: 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile
• PubChem CID: 158215363
• Molecular Formula: C26H20ClN3O2
• Molecular Weight: 441.92 g/mol
• Exact Mass: 441.12
• IUPAC Name: 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile
• SMILES: Cc1cc(-c2cc(Cl)cc3c2O[C@@H](c2onc4c2CCCC4)C3)c2ccc(C#N)cc2n1
• InChI: InChI=1S/C26H20ClN3O2/c1-14-8-20(18-7-6-15(13-28)9-23(18)29-14)21-12-17(27)10-16-11-24(31-25(16)21)26-19-4-2-3-5-22(19)30-32-26/h6-10,12,24H,2-5,11H2,1H3/t24-/m1/s1
• InChIKey: GCOSTKGPMNZTSM-XMMPIXPASA-N
• XLogP: 6.28
• TPSA: 71.94 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.92
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile?

The IUPAC name of 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile (CID 158215363) is 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile.

What is the SMILES notation for 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile?

The canonical SMILES for 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile is Cc1cc(-c2cc(Cl)cc3c2O[C@@H](c2onc4c2CCCC4)C3)c2ccc(C#N)cc2n1.

What is the InChIKey of 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile?

The InChIKey is GCOSTKGPMNZTSM-XMMPIXPASA-N. The full InChI is InChI=1S/C26H20ClN3O2/c1-14-8-20(18-7-6-15(13-28)9-23(18)29-14)21-12-17(27)10-16-11-24(31-25(16)21)26-19-4-2-3-5-22(19)30-32-26/h6-10,12,24H,2-5,11H2,1H3/t24-/m1/s1.

What are the key properties of 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile?

4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile has a molecular weight of 441.92 g/mol, XLogP of 6.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R)-5-chloro-2-(4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl)-2,3-dihydro-1-benzofuran-7-yl]-2-methylquinoline-7-carbonitrile is sourced from PubChem (CID 158215363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).