2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

C19H11BrClFN2O4 — CID 10004702

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Cl)ccc12
InChIInChI=1S/C19H11BrClFN2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-6-11(21)3-4-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)
InChIKeyRWBKFSYZRVEEHD-UHFFFAOYSA-N
MW465.66 g/mol
LogP2.71
Rot. Bonds2

About 2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 10004702) has the molecular formula C19H11BrClFN2O4 and a molecular weight of 465.66 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID10004702
Molecular FormulaC19H11BrClFN2O4
Molecular Weight465.66 g/mol
Exact Mass463.96
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Cl)ccc12
InChIInChI=1S/C19H11BrClFN2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-6-11(21)3-4-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)
InChIKeyRWBKFSYZRVEEHD-UHFFFAOYSA-N
XLogP2.71
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.66
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 10004702) is 2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cc(Cl)ccc12.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is RWBKFSYZRVEEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrClFN2O4/c20-10-2-1-9(14(22)5-10)8-24-16(26)12-6-11(21)3-4-13(12)19(18(24)28)7-15(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27).
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 465.66 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 10004702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).