7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

C20H18BrFN2O3 — CID 86954449

IUPAC7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC1c2cc(F)ccc2CCN1C(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C20H18BrFN2O3/c1-12-16-9-15(22)4-2-13(16)6-7-23(12)19(25)10-24-17-5-3-14(21)8-18(17)27-11-20(24)26/h2-5,8-9,12H,6-7,10-11H2,1H3
InChIKeyQVHHFIYNIFKEME-UHFFFAOYSA-N
MW433.28 g/mol
LogP3.46
Rot. Bonds2

About 7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one

7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 86954449) has the molecular formula C20H18BrFN2O3 and a molecular weight of 433.28 g/mol. Its IUPAC name is 7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID86954449
Molecular FormulaC20H18BrFN2O3
Molecular Weight433.28 g/mol
Exact Mass432.05
IUPAC Name7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCC1c2cc(F)ccc2CCN1C(=O)CN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C20H18BrFN2O3/c1-12-16-9-15(22)4-2-13(16)6-7-23(12)19(25)10-24-17-5-3-14(21)8-18(17)27-11-20(24)26/h2-5,8-9,12H,6-7,10-11H2,1H3
InChIKeyQVHHFIYNIFKEME-UHFFFAOYSA-N
XLogP3.46
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.28
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one (CID 86954449) is 7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is CC1c2cc(F)ccc2CCN1C(=O)CN1C(=O)COc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is QVHHFIYNIFKEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O3/c1-12-16-9-15(22)4-2-13(16)6-7-23(12)19(25)10-24-17-5-3-14(21)8-18(17)27-11-20(24)26/h2-5,8-9,12H,6-7,10-11H2,1H3.
What are the key properties of 7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one?
7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 433.28 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 86954449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).