2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

C19H11BrF2N2O4 — CID 10456351

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1c(F)cccc12
InChIInChI=1S/C19H11BrF2N2O4/c20-10-5-4-9(13(22)6-10)8-24-16(26)15-11(2-1-3-12(15)21)19(18(24)28)7-14(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)
InChIKeyMLCWSDDOTVPFBJ-UHFFFAOYSA-N
MW449.21 g/mol
LogP2.19
Rot. Bonds2

About 2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 10456351) has the molecular formula C19H11BrF2N2O4 and a molecular weight of 449.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID10456351
Molecular FormulaC19H11BrF2N2O4
Molecular Weight449.21 g/mol
Exact Mass447.99
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1c(F)cccc12
InChIInChI=1S/C19H11BrF2N2O4/c20-10-5-4-9(13(22)6-10)8-24-16(26)15-11(2-1-3-12(15)21)19(18(24)28)7-14(25)23-17(19)27/h1-6H,7-8H2,(H,23,25,27)
InChIKeyMLCWSDDOTVPFBJ-UHFFFAOYSA-N
XLogP2.19
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.21
LogP ≤ 52.19
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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Related Compounds

Minalrestat
CID 190816
(R)-minalrestat
CID 447950
2-[(4-Bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 11743455
2-[(4-Bromo-2-fluorophenyl)methyl]-7-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10004702
2-[(4-Bromo-2-fluorophenyl)methyl]-5-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10049357
(4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10410475
Minalrestat, (S)-
CID 10456350
2-[(4-Bromo-2-fluorophenyl)methyl]-7-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 10478868
(4R)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 11743454
2-[(4-Bromo-2-fluorophenyl)methyl]-6-chlorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 11754252
7-bromo-N-[(4-fluorophenyl)methyl]-2-hydroxy-1,3-dioxo-4H-isoquinoline-4-carboxamide
CID 67984678
6-Fluoro-2-methylspiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
CID 9970648

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 10456351) is 2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1c(F)cccc12.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is MLCWSDDOTVPFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF2N2O4/c20-10-5-4-9(13(22)6-10)8-24-16(26)15-11(2-1-3-12(15)21)19(18(24)28)7-14(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]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
2-[(4-bromo-2-fluorophenyl)methyl]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 449.21 g/mol, XLogP of 2.19, 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]-8-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 10456351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).