7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one

C23H26BrClF4N4O3 — CID 169182446

About 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one

7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (PubChem CID 169182446) has the molecular formula C23H26BrClF4N4O3 and a molecular weight of 597.84 g/mol. Its IUPAC name is 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one.

Molecular Properties

• Compound Name: 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
• PubChem CID: 169182446
• Molecular Formula: C23H26BrClF4N4O3
• Molecular Weight: 597.84 g/mol
• Exact Mass: 596.08
• IUPAC Name: 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
• SMILES: C/C=C/[C@@H](COc1c(Cl)c(Br)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)[nH]c(=O)c12)NCC(F)F
• InChI: InChI=1S/C23H26BrClF4N4O3/c1-2-4-13(30-8-14(27)28)10-35-20-15-19(18(29)16(24)17(20)25)31-22(32-21(15)34)36-11-23-5-3-6-33(23)9-12(26)7-23/h2,4,12-14,30H,3,5-11H2,1H3,(H,31,32,34)/b4-2+/t12-,13+,23+/m1/s1
• InChIKey: RFHLPMKZCAVHLD-URIPKHAASA-N
• XLogP: 4.61
• TPSA: 79.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.84
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The IUPAC name of 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (CID 169182446) is 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one.

What is the SMILES notation for 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The canonical SMILES for 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one is C/C=C/[C@@H](COc1c(Cl)c(Br)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)[nH]c(=O)c12)NCC(F)F.

What is the InChIKey of 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

The InChIKey is RFHLPMKZCAVHLD-URIPKHAASA-N. The full InChI is InChI=1S/C23H26BrClF4N4O3/c1-2-4-13(30-8-14(27)28)10-35-20-15-19(18(29)16(24)17(20)25)31-22(32-21(15)34)36-11-23-5-3-6-33(23)9-12(26)7-23/h2,4,12-14,30H,3,5-11H2,1H3,(H,31,32,34)/b4-2+/t12-,13+,23+/m1/s1.

What are the key properties of 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one?

7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one has a molecular weight of 597.84 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-6-chloro-5-[(E,2S)-2-(2,2-difluoroethylamino)pent-3-enoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one is sourced from PubChem (CID 169182446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).