7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid

C23H26BrF3IN5O4 — CID 146598000

About 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid

7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid (PubChem CID 146598000) has the molecular formula C23H26BrF3IN5O4 and a molecular weight of 700.29 g/mol. Its IUPAC name is 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid
• PubChem CID: 146598000
• Molecular Formula: C23H26BrF3IN5O4
• Molecular Weight: 700.29 g/mol
• Exact Mass: 699.02
• IUPAC Name: 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid
• SMILES: CN1CCCC1COc1nc(N2CCC3(CN(C(=O)O)C3)C2)c2cc(I)c(Br)c(OCC(F)(F)F)c2n1
• InChI: InChI=1S/C23H26BrF3IN5O4/c1-31-5-2-3-13(31)8-36-20-29-17-14(7-15(28)16(24)18(17)37-12-23(25,26)27)19(30-20)32-6-4-22(9-32)10-33(11-22)21(34)35/h7,13H,2-6,8-12H2,1H3,(H,34,35)
• InChIKey: SPTAPACFRYPSKO-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 91.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.29
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

The IUPAC name of 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid (CID 146598000) is 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid.

What is the SMILES notation for 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

The canonical SMILES for 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid is CN1CCCC1COc1nc(N2CCC3(CN(C(=O)O)C3)C2)c2cc(I)c(Br)c(OCC(F)(F)F)c2n1.

What is the InChIKey of 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

The InChIKey is SPTAPACFRYPSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrF3IN5O4/c1-31-5-2-3-13(31)8-36-20-29-17-14(7-15(28)16(24)18(17)37-12-23(25,26)27)19(30-20)32-6-4-22(9-32)10-33(11-22)21(34)35/h7,13H,2-6,8-12H2,1H3,(H,34,35).

What are the key properties of 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid?

7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid has a molecular weight of 700.29 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-bromo-6-iodo-2-[(1-methylpyrrolidin-2-yl)methoxy]-8-(2,2,2-trifluoroethoxy)quinazolin-4-yl]-2,7-diazaspiro[3.4]octane-2-carboxylic acid is sourced from PubChem (CID 146598000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).