7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline

C22H26BrClF2N4O — CID 169184968

About 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline

7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline (PubChem CID 169184968) has the molecular formula C22H26BrClF2N4O and a molecular weight of 515.83 g/mol. Its IUPAC name is 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline.

Molecular Properties

• Compound Name: 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline
• PubChem CID: 169184968
• Molecular Formula: C22H26BrClF2N4O
• Molecular Weight: 515.83 g/mol
• Exact Mass: 514.09
• IUPAC Name: 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline
• SMILES: C[C@H](Oc1nc(N2CCCCC2)c2cc(Cl)c(Br)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2
• InChI: InChI=1S/C22H26BrClF2N4O/c1-13(22-6-5-9-30(22)12-14(25)11-22)31-21-27-19-15(10-16(24)17(23)18(19)26)20(28-21)29-7-3-2-4-8-29/h10,13-14H,2-9,11-12H2,1H3/t13-,14+,22-/m0/s1
• InChIKey: WELWIWTUKZGNGZ-VVYDWRJNSA-N
• XLogP: 5.52
• TPSA: 41.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.83
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline?

The IUPAC name of 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline (CID 169184968) is 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline.

What is the SMILES notation for 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline?

The canonical SMILES for 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline is C[C@H](Oc1nc(N2CCCCC2)c2cc(Cl)c(Br)c(F)c2n1)[C@@]12CCCN1C[C@H](F)C2.

What is the InChIKey of 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline?

The InChIKey is WELWIWTUKZGNGZ-VVYDWRJNSA-N. The full InChI is InChI=1S/C22H26BrClF2N4O/c1-13(22-6-5-9-30(22)12-14(25)11-22)31-21-27-19-15(10-16(24)17(23)18(19)26)20(28-21)29-7-3-2-4-8-29/h10,13-14H,2-9,11-12H2,1H3/t13-,14+,22-/m0/s1.

What are the key properties of 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline?

7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline has a molecular weight of 515.83 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-6-chloro-8-fluoro-2-[(1S)-1-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethoxy]-4-piperidin-1-ylquinazoline is sourced from PubChem (CID 169184968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).