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

C23H24BrCl2N3O4 — CID 91188401

IUPACN-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC(C(=O)NC(CN1CCOCC1)c1cccc(Br)c1)N1C(=O)COc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C23H24BrCl2N3O4/c1-14(29-20-10-17(25)18(26)11-21(20)33-13-22(29)30)23(31)27-19(12-28-5-7-32-8-6-28)15-3-2-4-16(24)9-15/h2-4,9-11,14,19H,5-8,12-13H2,1H3,(H,27,31)
InChIKeyWWYWWEXMABSEKX-UHFFFAOYSA-N
MW557.27 g/mol
LogP4.06
Rot. Bonds6

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

N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 91188401) has the molecular formula C23H24BrCl2N3O4 and a molecular weight of 557.27 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID91188401
Molecular FormulaC23H24BrCl2N3O4
Molecular Weight557.27 g/mol
Exact Mass555.03
IUPAC NameN-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC(C(=O)NC(CN1CCOCC1)c1cccc(Br)c1)N1C(=O)COc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C23H24BrCl2N3O4/c1-14(29-20-10-17(25)18(26)11-21(20)33-13-22(29)30)23(31)27-19(12-28-5-7-32-8-6-28)15-3-2-4-16(24)9-15/h2-4,9-11,14,19H,5-8,12-13H2,1H3,(H,27,31)
InChIKeyWWYWWEXMABSEKX-UHFFFAOYSA-N
XLogP4.06
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.27
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-(3,4-dimethoxyphenyl)phenyl]-2-morpholin-4-ylethyl]propanamide
CID 90719301
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[2-morpholin-4-yl-1-[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]ethyl]propanamide
CID 91054166
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[3-fluoro-4-[3-(methanesulfonamido)phenyl]phenyl]-2-morpholin-4-ylethyl]propanamide
CID 91130632
N-[1-[4-(2-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 91011335
N-[(3-bromophenyl)-morpholin-4-ylmethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 71056650
2,3-bis(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(3-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-N'-[1-[4-(4-fluorophenyl)phenyl]-2-morpholin-4-ylethyl]-2,3-dimethylbutanediamide
CID 91263962
1-(3-bromophenyl)-N-(1-morpholin-4-ylpropan-2-yl)propan-1-amine
CID 43779491
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
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
4-[2-(3-bromophenyl)propyl]morpholine
CID 12805117
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
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

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 91188401) is N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC(C(=O)NC(CN1CCOCC1)c1cccc(Br)c1)N1C(=O)COc2cc(Cl)c(Cl)cc21.
What is the InChIKey of N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is WWYWWEXMABSEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrCl2N3O4/c1-14(29-20-10-17(25)18(26)11-21(20)33-13-22(29)30)23(31)27-19(12-28-5-7-32-8-6-28)15-3-2-4-16(24)9-15/h2-4,9-11,14,19H,5-8,12-13H2,1H3,(H,27,31).
What are the key properties of N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 557.27 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)-2-morpholin-4-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 91188401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).