2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

C21H15BrF2N2O4 — CID 11754771

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESCCN1C(=O)CC2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
InChIInChI=1S/C21H15BrF2N2O4/c1-2-25-17(27)9-21(19(25)29)15-8-13(23)5-6-14(15)18(28)26(20(21)30)10-11-3-4-12(22)7-16(11)24/h3-8H,2,9-10H2,1H3
InChIKeyHRQKFVVFSFLORV-UHFFFAOYSA-N
MW477.26 g/mol
LogP2.93
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone

2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 11754771) has the molecular formula C21H15BrF2N2O4 and a molecular weight of 477.26 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID11754771
Molecular FormulaC21H15BrF2N2O4
Molecular Weight477.26 g/mol
Exact Mass476.02
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESCCN1C(=O)CC2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12
InChIInChI=1S/C21H15BrF2N2O4/c1-2-25-17(27)9-21(19(25)29)15-8-13(23)5-6-14(15)18(28)26(20(21)30)10-11-3-4-12(22)7-16(11)24/h3-8H,2,9-10H2,1H3
InChIKeyHRQKFVVFSFLORV-UHFFFAOYSA-N
XLogP2.93
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.26
LogP ≤ 52.93
H-Bond Donors ≤ 50
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]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 11754771) is 2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is CCN1C(=O)CC2(C1=O)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccc(F)cc12.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is HRQKFVVFSFLORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2O4/c1-2-25-17(27)9-21(19(25)29)15-8-13(23)5-6-14(15)18(28)26(20(21)30)10-11-3-4-12(22)7-16(11)24/h3-8H,2,9-10H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 477.26 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-1'-ethyl-6-fluorospiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 11754771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).