methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate

C18H15BrFNO4 — CID 175965280

IUPACmethyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
SMILESCOC(=O)[C@H]1c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H15BrFNO4/c1-24-12-5-3-10(4-6-12)9-21-16(18(23)25-2)15-13(17(21)22)7-11(20)8-14(15)19/h3-8,16H,9H2,1-2H3/t16-/m1/s1
InChIKeyOSVOWYFIWAKRKU-MRXNPFEDSA-N
MW408.22 g/mol
LogP3.47
Rot. Bonds4

About methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate

methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate (PubChem CID 175965280) has the molecular formula C18H15BrFNO4 and a molecular weight of 408.22 g/mol. Its IUPAC name is methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
PubChem CID175965280
Molecular FormulaC18H15BrFNO4
Molecular Weight408.22 g/mol
Exact Mass407.02
IUPAC Namemethyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate
SMILESCOC(=O)[C@H]1c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C18H15BrFNO4/c1-24-12-5-3-10(4-6-12)9-21-16(18(23)25-2)15-13(17(21)22)7-11(20)8-14(15)19/h3-8,16H,9H2,1-2H3/t16-/m1/s1
InChIKeyOSVOWYFIWAKRKU-MRXNPFEDSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
The IUPAC name of methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate (CID 175965280) is methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate.
What is the SMILES notation for methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
The canonical SMILES for methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate is COC(=O)[C@H]1c2c(Br)cc(F)cc2C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
The InChIKey is OSVOWYFIWAKRKU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H15BrFNO4/c1-24-12-5-3-10(4-6-12)9-21-16(18(23)25-2)15-13(17(21)22)7-11(20)8-14(15)19/h3-8,16H,9H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate?
methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate has a molecular weight of 408.22 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-7-bromo-5-fluoro-2-[(4-methoxyphenyl)methyl]-3-oxo-1H-isoindole-1-carboxylate is sourced from PubChem (CID 175965280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).