2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione

C16H10BrClFNO2 — CID 14850287

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cl)ccc2C(=O)N1Cc1ccc(Br)cc1F
InChIInChI=1S/C16H10BrClFNO2/c17-11-2-1-9(14(19)7-11)8-20-15(21)6-10-5-12(18)3-4-13(10)16(20)22/h1-5,7H,6,8H2
InChIKeyLFHBGQPCWNUICG-UHFFFAOYSA-N
MW382.62 g/mol
LogP3.97
Rot. Bonds2

About 2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione

2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione (PubChem CID 14850287) has the molecular formula C16H10BrClFNO2 and a molecular weight of 382.62 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione
PubChem CID14850287
Molecular FormulaC16H10BrClFNO2
Molecular Weight382.62 g/mol
Exact Mass380.96
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione
SMILESO=C1Cc2cc(Cl)ccc2C(=O)N1Cc1ccc(Br)cc1F
InChIInChI=1S/C16H10BrClFNO2/c17-11-2-1-9(14(19)7-11)8-20-15(21)6-10-5-12(18)3-4-13(10)16(20)22/h1-5,7H,6,8H2
InChIKeyLFHBGQPCWNUICG-UHFFFAOYSA-N
XLogP3.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.62
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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]-6-chloro-4H-isoquinoline-1,3-dione?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione (CID 14850287) is 2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione is O=C1Cc2cc(Cl)ccc2C(=O)N1Cc1ccc(Br)cc1F.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione?
The InChIKey is LFHBGQPCWNUICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClFNO2/c17-11-2-1-9(14(19)7-11)8-20-15(21)6-10-5-12(18)3-4-13(10)16(20)22/h1-5,7H,6,8H2.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione?
2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione has a molecular weight of 382.62 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-6-chloro-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 14850287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).