2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol

C21H19F3IN3O2 — CID 166889456

About 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol

2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol (PubChem CID 166889456) has the molecular formula C21H19F3IN3O2 and a molecular weight of 529.30 g/mol. Its IUPAC name is 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol
• PubChem CID: 166889456
• Molecular Formula: C21H19F3IN3O2
• Molecular Weight: 529.30 g/mol
• Exact Mass: 529.05
• IUPAC Name: 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(I)c3c(c2n1)CCO3
• InChI: InChI=1S/C21H19F3IN3O2/c1-10(12-4-3-5-15(17(12)22)21(23,24)9-29)26-20-14-8-16(25)19-13(6-7-30-19)18(14)27-11(2)28-20/h3-5,8,10,29H,6-7,9H2,1-2H3,(H,26,27,28)/t10-/m1/s1
• InChIKey: KMMZDACMVPOQLN-SNVBAGLBSA-N
• XLogP: 4.87
• TPSA: 67.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.30
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol?

The IUPAC name of 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol (CID 166889456) is 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol.

What is the SMILES notation for 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol?

The canonical SMILES for 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol is Cc1nc(N[C@H](C)c2cccc(C(F)(F)CO)c2F)c2cc(I)c3c(c2n1)CCO3.

What is the InChIKey of 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol?

The InChIKey is KMMZDACMVPOQLN-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H19F3IN3O2/c1-10(12-4-3-5-15(17(12)22)21(23,24)9-29)26-20-14-8-16(25)19-13(6-7-30-19)18(14)27-11(2)28-20/h3-5,8,10,29H,6-7,9H2,1-2H3,(H,26,27,28)/t10-/m1/s1.

What are the key properties of 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol?

2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol has a molecular weight of 529.30 g/mol, XLogP of 4.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(6-iodo-2-methyl-8,9-dihydrofuro[2,3-h]quinazolin-4-yl)amino]ethyl]phenyl]ethanol is sourced from PubChem (CID 166889456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).