7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

C22H26BrClFN5O3 — CID 146597978

About 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid

7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 146597978) has the molecular formula C22H26BrClFN5O3 and a molecular weight of 542.84 g/mol. Its IUPAC name is 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
• PubChem CID: 146597978
• Molecular Formula: C22H26BrClFN5O3
• Molecular Weight: 542.84 g/mol
• Exact Mass: 541.09
• IUPAC Name: 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid
• SMILES: CN1CCCC1COc1nc(N2CCC3(CC2)CN(C(=O)O)C3)c2cc(Cl)c(Br)c(F)c2n1
• InChI: InChI=1S/C22H26BrClFN5O3/c1-28-6-2-3-13(28)10-33-20-26-18-14(9-15(24)16(23)17(18)25)19(27-20)29-7-4-22(5-8-29)11-30(12-22)21(31)32/h9,13H,2-8,10-12H2,1H3,(H,31,32)
• InChIKey: AEFSIWKLPWMUBR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 82.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.84
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The IUPAC name of 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid (CID 146597978) is 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid.

What is the SMILES notation for 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The canonical SMILES for 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is CN1CCCC1COc1nc(N2CCC3(CC2)CN(C(=O)O)C3)c2cc(Cl)c(Br)c(F)c2n1.

What is the InChIKey of 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

The InChIKey is AEFSIWKLPWMUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClFN5O3/c1-28-6-2-3-13(28)10-33-20-26-18-14(9-15(24)16(23)17(18)25)19(27-20)29-7-4-22(5-8-29)11-30(12-22)21(31)32/h9,13H,2-8,10-12H2,1H3,(H,31,32).

What are the key properties of 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid?

7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 542.84 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-bromo-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 146597978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).