(1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

C22H25BrF2N4O2 — CID 166138881

About (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane

(1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 166138881) has the molecular formula C22H25BrF2N4O2 and a molecular weight of 495.37 g/mol. Its IUPAC name is (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• PubChem CID: 166138881
• Molecular Formula: C22H25BrF2N4O2
• Molecular Weight: 495.37 g/mol
• Exact Mass: 494.11
• IUPAC Name: (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane
• SMILES: Fc1c(Br)ccc2c(N3C[C@H]4CC[C@@H](C3)O4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12
• InChI: InChI=1S/C22H25BrF2N4O2/c23-17-5-4-16-19(18(17)25)26-21(27-20(16)28-10-14-2-3-15(11-28)31-14)30-12-22-6-1-7-29(22)9-13(24)8-22/h4-5,13-15H,1-3,6-12H2/t13-,14-,15+,22+/m1/s1
• InChIKey: FSUFFPAIVGVFAH-JTVJFQFKSA-N
• XLogP: 3.85
• TPSA: 50.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.37
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The IUPAC name of (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane (CID 166138881) is (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane.

What is the SMILES notation for (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The canonical SMILES for (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is Fc1c(Br)ccc2c(N3C[C@H]4CC[C@@H](C3)O4)nc(OC[C@@]34CCCN3C[C@H](F)C4)nc12.

What is the InChIKey of (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

The InChIKey is FSUFFPAIVGVFAH-JTVJFQFKSA-N. The full InChI is InChI=1S/C22H25BrF2N4O2/c23-17-5-4-16-19(18(17)25)26-21(27-20(16)28-10-14-2-3-15(11-28)31-14)30-12-22-6-1-7-29(22)9-13(24)8-22/h4-5,13-15H,1-3,6-12H2/t13-,14-,15+,22+/m1/s1.

What are the key properties of (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane?

(1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 495.37 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 166138881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).