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

C19H12BrFN2O4 — CID 10410475

IUPAC(4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12
InChIInChI=1S/C19H12BrFN2O4/c20-11-6-5-10(14(21)7-11)9-23-16(25)12-3-1-2-4-13(12)19(18(23)27)8-15(24)22-17(19)26/h1-7H,8-9H2,(H,22,24,26)/t19-/m0/s1
InChIKeyKJPABNWHOUDAIW-IBGZPJMESA-N
MW431.22 g/mol
LogP2.06
Rot. Bonds2

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

(4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (PubChem CID 10410475) has the molecular formula C19H12BrFN2O4 and a molecular weight of 431.22 g/mol. Its IUPAC name is (4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.

Molecular Properties

Compound Name(4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
PubChem CID10410475
Molecular FormulaC19H12BrFN2O4
Molecular Weight431.22 g/mol
Exact Mass430.00
IUPAC Name(4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone
SMILESO=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12
InChIInChI=1S/C19H12BrFN2O4/c20-11-6-5-10(14(21)7-11)9-23-16(25)12-3-1-2-4-13(12)19(18(23)27)8-15(24)22-17(19)26/h1-7H,8-9H2,(H,22,24,26)/t19-/m0/s1
InChIKeyKJPABNWHOUDAIW-IBGZPJMESA-N
XLogP2.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 52.06
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 (4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The IUPAC name of (4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone (CID 10410475) is (4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone.
What is the SMILES notation for (4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The canonical SMILES for (4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1ccccc12.
What is the InChIKey of (4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
The InChIKey is KJPABNWHOUDAIW-IBGZPJMESA-N. The full InChI is InChI=1S/C19H12BrFN2O4/c20-11-6-5-10(14(21)7-11)9-23-16(25)12-3-1-2-4-13(12)19(18(23)27)8-15(24)22-17(19)26/h1-7H,8-9H2,(H,22,24,26)/t19-/m0/s1.
What are the key properties of (4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone?
(4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone has a molecular weight of 431.22 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[(4-bromo-2-fluorophenyl)methyl]spiro[isoquinoline-4,3'-pyrrolidine]-1,2',3,5'-tetrone is sourced from PubChem (CID 10410475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).