methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate

C20H15BrClFN2O5 — CID 10051591

IUPACmethyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C20H15BrClFN2O5/c1-30-19(29)20(8-16(24)26)14-5-4-12(22)7-13(14)17(27)25(18(20)28)9-10-2-3-11(21)6-15(10)23/h2-7H,8-9H2,1H3,(H2,24,26)
InChIKeyATNLGKSHINCPFX-UHFFFAOYSA-N
MW497.70 g/mol
LogP2.71
Rot. Bonds5

About methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate

methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate (PubChem CID 10051591) has the molecular formula C20H15BrClFN2O5 and a molecular weight of 497.70 g/mol. Its IUPAC name is methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate
PubChem CID10051591
Molecular FormulaC20H15BrClFN2O5
Molecular Weight497.70 g/mol
Exact Mass495.98
IUPAC Namemethyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate
SMILESCOC(=O)C1(CC(N)=O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(Cl)ccc21
InChIInChI=1S/C20H15BrClFN2O5/c1-30-19(29)20(8-16(24)26)14-5-4-12(22)7-13(14)17(27)25(18(20)28)9-10-2-3-11(21)6-15(10)23/h2-7H,8-9H2,1H3,(H2,24,26)
InChIKeyATNLGKSHINCPFX-UHFFFAOYSA-N
XLogP2.71
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.70
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate?
The IUPAC name of methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate (CID 10051591) is methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate.
What is the SMILES notation for methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate?
The canonical SMILES for methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate is COC(=O)C1(CC(N)=O)C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cc(Cl)ccc21.
What is the InChIKey of methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate?
The InChIKey is ATNLGKSHINCPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrClFN2O5/c1-30-19(29)20(8-16(24)26)14-5-4-12(22)7-13(14)17(27)25(18(20)28)9-10-2-3-11(21)6-15(10)23/h2-7H,8-9H2,1H3,(H2,24,26).
What are the key properties of methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate?
methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate has a molecular weight of 497.70 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-amino-2-oxoethyl)-2-[(4-bromo-2-fluorophenyl)methyl]-7-chloro-1,3-dioxoisoquinoline-4-carboxylate is sourced from PubChem (CID 10051591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).