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

C23H23BrClF4N5O4 — CID 169181940

About 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-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-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (PubChem CID 169181940) has the molecular formula C23H23BrClF4N5O4 and a molecular weight of 624.82 g/mol. Its IUPAC name is 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-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-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
• PubChem CID: 169181940
• Molecular Formula: C23H23BrClF4N5O4
• Molecular Weight: 624.82 g/mol
• Exact Mass: 623.06
• IUPAC Name: 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one
• SMILES: O=c1[nH]c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(Cl)c(OCC(NCC(F)F)c3cnco3)c12
• InChI: InChI=1S/C23H23BrClF4N5O4/c24-16-17(25)20(36-8-12(31-6-14(27)28)13-5-30-10-38-13)15-19(18(16)29)32-22(33-21(15)35)37-9-23-2-1-3-34(23)7-11(26)4-23/h5,10-12,14,31H,1-4,6-9H2,(H,32,33,35)/t11-,12?,23+/m1/s1
• InChIKey: ZCXPXSCQEGBJMG-HBJWOKFRSA-N
• XLogP: 4.40
• TPSA: 105.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.82
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-5-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-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-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one (CID 169181940) is 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-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-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-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-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-3H-quinazolin-4-one is O=c1[nH]c(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(Cl)c(OCC(NCC(F)F)c3cnco3)c12.

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

The InChIKey is ZCXPXSCQEGBJMG-HBJWOKFRSA-N. The full InChI is InChI=1S/C23H23BrClF4N5O4/c24-16-17(25)20(36-8-12(31-6-14(27)28)13-5-30-10-38-13)15-19(18(16)29)32-22(33-21(15)35)37-9-23-2-1-3-34(23)7-11(26)4-23/h5,10-12,14,31H,1-4,6-9H2,(H,32,33,35)/t11-,12?,23+/m1/s1.

What are the key properties of 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-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-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-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 624.82 g/mol, XLogP of 4.40, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-6-chloro-5-[2-(2,2-difluoroethylamino)-2-(1,3-oxazol-5-yl)ethoxy]-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 169181940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).