7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C20H18Br2N2O3 — CID 55898140

IUPAC7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(Br)ccc2N1CC(=O)N1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2N2O3/c21-14-5-3-13(4-6-14)16-2-1-9-23(16)19(25)11-24-17-8-7-15(22)10-18(17)27-12-20(24)26/h3-8,10,16H,1-2,9,11-12H2
InChIKeyISXGTXXGIIDCHI-UHFFFAOYSA-N
MW494.18 g/mol
LogP4.30
Rot. Bonds3

About 7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 55898140) has the molecular formula C20H18Br2N2O3 and a molecular weight of 494.18 g/mol. Its IUPAC name is 7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID55898140
Molecular FormulaC20H18Br2N2O3
Molecular Weight494.18 g/mol
Exact Mass491.97
IUPAC Name7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(Br)ccc2N1CC(=O)N1CCCC1c1ccc(Br)cc1
InChIInChI=1S/C20H18Br2N2O3/c21-14-5-3-13(4-6-14)16-2-1-9-23(16)19(25)11-24-17-8-7-15(22)10-18(17)27-12-20(24)26/h3-8,10,16H,1-2,9,11-12H2
InChIKeyISXGTXXGIIDCHI-UHFFFAOYSA-N
XLogP4.30
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.18
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one with MolForge

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Related Compounds

4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one
CID 51943726
1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119137730
7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55917101
7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 119397214
6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 51319036
cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 38952986
bis[2-(4-bromophenyl)pyrrolidin-1-yl]methanone
CID 175308107
7-bromo-4-[2-(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 86954449
4-[3-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 41023287
7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55850869
7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39713606
4-[2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 72842372

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 55898140) is 7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is O=C1COc2cc(Br)ccc2N1CC(=O)N1CCCC1c1ccc(Br)cc1.
What is the InChIKey of 7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is ISXGTXXGIIDCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2N2O3/c21-14-5-3-13(4-6-14)16-2-1-9-23(16)19(25)11-24-17-8-7-15(22)10-18(17)27-12-20(24)26/h3-8,10,16H,1-2,9,11-12H2.
What are the key properties of 7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 494.18 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 55898140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).