(6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol

C21H24BrF3N4O3 — CID 171613667

About (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol

(6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol (PubChem CID 171613667) has the molecular formula C21H24BrF3N4O3 and a molecular weight of 517.35 g/mol. Its IUPAC name is (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol
• PubChem CID: 171613667
• Molecular Formula: C21H24BrF3N4O3
• Molecular Weight: 517.35 g/mol
• Exact Mass: 516.10
• IUPAC Name: (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol
• SMILES: O[C@@H]1COCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Br)c(F)cc23)C1
• InChI: InChI=1S/C21H24BrF3N4O3/c22-16-15(24)6-14-18(17(16)25)26-20(27-19(14)28-4-5-31-10-13(30)9-28)32-11-21-2-1-3-29(21)8-12(23)7-21/h6,12-13,30H,1-5,7-11H2/t12-,13+,21+/m1/s1
• InChIKey: WOKHKVRMNAYMAW-BHVCSQLQSA-N
• XLogP: 2.82
• TPSA: 70.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.35
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol?

The IUPAC name of (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol (CID 171613667) is (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol.

What is the SMILES notation for (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol?

The canonical SMILES for (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol is O[C@@H]1COCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(Br)c(F)cc23)C1.

What is the InChIKey of (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol?

The InChIKey is WOKHKVRMNAYMAW-BHVCSQLQSA-N. The full InChI is InChI=1S/C21H24BrF3N4O3/c22-16-15(24)6-14-18(17(16)25)26-20(27-19(14)28-4-5-31-10-13(30)9-28)32-11-21-2-1-3-29(21)8-12(23)7-21/h6,12-13,30H,1-5,7-11H2/t12-,13+,21+/m1/s1.

What are the key properties of (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol?

(6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol has a molecular weight of 517.35 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[7-bromo-6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 171613667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).