(2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

C31H31FN2O6 — CID 126961577

About (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one

(2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 126961577) has the molecular formula C31H31FN2O6 and a molecular weight of 546.60 g/mol. Its IUPAC name is (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
• PubChem CID: 126961577
• Molecular Formula: C31H31FN2O6
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.22
• IUPAC Name: (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
• SMILES: COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3O2)cc1
• InChI: InChI=1S/C31H31FN2O6/c1-37-22-6-3-19(4-7-22)27-18-26(36)30-25(35)16-23(17-29(30)39-27)38-14-2-11-34-12-9-20(10-13-34)31-24-8-5-21(32)15-28(24)40-33-31/h3-8,15-17,20,27,35H,2,9-14,18H2,1H3/t27-/m0/s1
• InChIKey: JRQAGUNVYLGWCD-MHZLTWQESA-N
• XLogP: 6.04
• TPSA: 94.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The IUPAC name of (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one (CID 126961577) is (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one.

What is the SMILES notation for (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The canonical SMILES for (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(O)cc(OCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3O2)cc1.

What is the InChIKey of (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

The InChIKey is JRQAGUNVYLGWCD-MHZLTWQESA-N. The full InChI is InChI=1S/C31H31FN2O6/c1-37-22-6-3-19(4-7-22)27-18-26(36)30-25(35)16-23(17-29(30)39-27)38-14-2-11-34-12-9-20(10-13-34)31-24-8-5-21(32)15-28(24)40-33-31/h3-8,15-17,20,27,35H,2,9-14,18H2,1H3/t27-/m0/s1.

What are the key properties of (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one?

(2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 546.60 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-7-[3-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]propoxy]-5-hydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 126961577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).