(10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine

C28H29F2NO4S — CID 140518928

About (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine

(10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine (PubChem CID 140518928) has the molecular formula C28H29F2NO4S and a molecular weight of 513.61 g/mol. Its IUPAC name is (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine.

Molecular Properties

• Compound Name: (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine
• PubChem CID: 140518928
• Molecular Formula: C28H29F2NO4S
• Molecular Weight: 513.61 g/mol
• Exact Mass: 513.18
• IUPAC Name: (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine
• SMILES: O=S(=O)(c1ccccc1)[C@@]12CCCN(CCCOCc3ccccc3)C1COc1c(F)ccc(F)c12
• InChI: InChI=1S/C28H29F2NO4S/c29-23-13-14-24(30)27-26(23)28(36(32,33)22-11-5-2-6-12-22)15-7-16-31(25(28)20-35-27)17-8-18-34-19-21-9-3-1-4-10-21/h1-6,9-14,25H,7-8,15-20H2/t25?,28-/m0/s1
• InChIKey: BZIQWGAUZIHIGN-NMXAJACMSA-N
• XLogP: 5.10
• TPSA: 55.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.61
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?

The IUPAC name of (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine (CID 140518928) is (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine.

What is the SMILES notation for (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?

The canonical SMILES for (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine is O=S(=O)(c1ccccc1)[C@@]12CCCN(CCCOCc3ccccc3)C1COc1c(F)ccc(F)c12.

What is the InChIKey of (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?

The InChIKey is BZIQWGAUZIHIGN-NMXAJACMSA-N. The full InChI is InChI=1S/C28H29F2NO4S/c29-23-13-14-24(30)27-26(23)28(36(32,33)22-11-5-2-6-12-22)15-7-16-31(25(28)20-35-27)17-8-18-34-19-21-9-3-1-4-10-21/h1-6,9-14,25H,7-8,15-20H2/t25?,28-/m0/s1.

What are the key properties of (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine?

(10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine has a molecular weight of 513.61 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (10bR)-10b-(benzenesulfonyl)-7,10-difluoro-4-(3-phenylmethoxypropyl)-2,3,4a,5-tetrahydro-1H-chromeno[3,4-b]pyridine is sourced from PubChem (CID 140518928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).