7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline

C17H17BrF2IN3OS — CID 177213366

About 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline

7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline (PubChem CID 177213366) has the molecular formula C17H17BrF2IN3OS and a molecular weight of 556.21 g/mol. Its IUPAC name is 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline.

Molecular Properties

• Compound Name: 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline
• PubChem CID: 177213366
• Molecular Formula: C17H17BrF2IN3OS
• Molecular Weight: 556.21 g/mol
• Exact Mass: 554.93
• IUPAC Name: 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline
• SMILES: CSc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(I)cc12
• InChI: InChI=1S/C17H17BrF2IN3OS/c1-26-15-10-5-11(21)12(18)13(20)14(10)22-16(23-15)25-8-17-3-2-4-24(17)7-9(19)6-17/h5,9H,2-4,6-8H2,1H3/t9-,17+/m1/s1
• InChIKey: NMHCVWLYBDHEPQ-XLFHBGCDSA-N
• XLogP: 4.81
• TPSA: 38.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.21
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline (CID 177213366) is 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline.

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

The canonical SMILES for 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline is CSc1nc(OC[C@@]23CCCN2C[C@H](F)C3)nc2c(F)c(Br)c(I)cc12.

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

The InChIKey is NMHCVWLYBDHEPQ-XLFHBGCDSA-N. The full InChI is InChI=1S/C17H17BrF2IN3OS/c1-26-15-10-5-11(21)12(18)13(20)14(10)22-16(23-15)25-8-17-3-2-4-24(17)7-9(19)6-17/h5,9H,2-4,6-8H2,1H3/t9-,17+/m1/s1.

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

7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline has a molecular weight of 556.21 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6-iodo-4-methylsulfanylquinazoline is sourced from PubChem (CID 177213366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).