N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide

C22H22BrCl2N3O4 — CID 71056650

IUPACN-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(c1cccc(Br)c1)N1CCOCC1
InChIInChI=1S/C22H22BrCl2N3O4/c1-26(22(27-5-7-31-8-6-27)14-3-2-4-15(23)9-14)20(29)12-28-18-10-16(24)17(25)11-19(18)32-13-21(28)30/h2-4,9-11,22H,5-8,12-13H2,1H3
InChIKeyXGASWZBSILYKCS-UHFFFAOYSA-N
MW543.25 g/mol
LogP3.97
Rot. Bonds5

About N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide

N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (PubChem CID 71056650) has the molecular formula C22H22BrCl2N3O4 and a molecular weight of 543.25 g/mol. Its IUPAC name is N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
PubChem CID71056650
Molecular FormulaC22H22BrCl2N3O4
Molecular Weight543.25 g/mol
Exact Mass541.02
IUPAC NameN-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(c1cccc(Br)c1)N1CCOCC1
InChIInChI=1S/C22H22BrCl2N3O4/c1-26(22(27-5-7-31-8-6-27)14-3-2-4-15(23)9-14)20(29)12-28-18-10-16(24)17(25)11-19(18)32-13-21(28)30/h2-4,9-11,22H,5-8,12-13H2,1H3
InChIKeyXGASWZBSILYKCS-UHFFFAOYSA-N
XLogP3.97
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.25
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[4-(3-aminophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57489027
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(4-ethylsulfonylphenyl)phenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
CID 46847921
N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 91188401
N-[(1S)-1-[3-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 71131167
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(3-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46940755
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 57488840
N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide
CID 46846401
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-[4-[4-(methylcarbamoylamino)phenyl]phenyl]-2-morpholin-4-ylethyl]acetamide
CID 57489026
N-[2-[3-(4-acetamidophenyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 68901871
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
CID 69250904
2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46847713
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 143616065

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
The IUPAC name of N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide (CID 71056650) is N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide.
What is the SMILES notation for N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
The canonical SMILES for N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is CN(C(=O)CN1C(=O)COc2cc(Cl)c(Cl)cc21)C(c1cccc(Br)c1)N1CCOCC1.
What is the InChIKey of N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
The InChIKey is XGASWZBSILYKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrCl2N3O4/c1-26(22(27-5-7-31-8-6-27)14-3-2-4-15(23)9-14)20(29)12-28-18-10-16(24)17(25)11-19(18)32-13-21(28)30/h2-4,9-11,22H,5-8,12-13H2,1H3.
What are the key properties of N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide?
N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide has a molecular weight of 543.25 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide is sourced from PubChem (CID 71056650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).