2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione

C18H10BrF2N3O4 — CID 170760395

IUPAC2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1n[nH]c(=O)c2c(OC(F)F)cc(Br)cc12
InChIInChI=1S/C18H10BrF2N3O4/c19-8-5-11-12(22-23-15(25)14(11)13(6-8)28-18(20)21)7-24-16(26)9-3-1-2-4-10(9)17(24)27/h1-6,18H,7H2,(H,23,25)
InChIKeyYMYMRUCSSRXNOV-UHFFFAOYSA-N
MW450.20 g/mol
LogP3.08
Rot. Bonds4

About 2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione

2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione (PubChem CID 170760395) has the molecular formula C18H10BrF2N3O4 and a molecular weight of 450.20 g/mol. Its IUPAC name is 2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione
PubChem CID170760395
Molecular FormulaC18H10BrF2N3O4
Molecular Weight450.20 g/mol
Exact Mass448.98
IUPAC Name2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1n[nH]c(=O)c2c(OC(F)F)cc(Br)cc12
InChIInChI=1S/C18H10BrF2N3O4/c19-8-5-11-12(22-23-15(25)14(11)13(6-8)28-18(20)21)7-24-16(26)9-3-1-2-4-10(9)17(24)27/h1-6,18H,7H2,(H,23,25)
InChIKeyYMYMRUCSSRXNOV-UHFFFAOYSA-N
XLogP3.08
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.20
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione (CID 170760395) is 2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1n[nH]c(=O)c2c(OC(F)F)cc(Br)cc12.
What is the InChIKey of 2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione?
The InChIKey is YMYMRUCSSRXNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10BrF2N3O4/c19-8-5-11-12(22-23-15(25)14(11)13(6-8)28-18(20)21)7-24-16(26)9-3-1-2-4-10(9)17(24)27/h1-6,18H,7H2,(H,23,25).
What are the key properties of 2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione?
2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione has a molecular weight of 450.20 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-bromo-5-(difluoromethoxy)-4-oxo-3H-phthalazin-1-yl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 170760395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).