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

C32H34Cl2N4O5 — CID 46846401

IUPACN-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)cc1
InChIInChI=1S/C32H34Cl2N4O5/c1-3-30(39)35-24-10-8-22(9-11-24)21-4-6-23(7-5-21)28(18-37-12-14-42-15-13-37)36(2)31(40)19-38-27-16-25(33)26(34)17-29(27)43-20-32(38)41/h4-11,16-17,28H,3,12-15,18-20H2,1-2H3,(H,35,39)
InChIKeyOYVQLYRSTIPJNG-UHFFFAOYSA-N
MW625.55 g/mol
LogP5.27
Rot. Bonds9

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

N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide (PubChem CID 46846401) has the molecular formula C32H34Cl2N4O5 and a molecular weight of 625.55 g/mol. Its IUPAC name is N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide
PubChem CID46846401
Molecular FormulaC32H34Cl2N4O5
Molecular Weight625.55 g/mol
Exact Mass624.19
IUPAC NameN-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)cc1
InChIInChI=1S/C32H34Cl2N4O5/c1-3-30(39)35-24-10-8-22(9-11-24)21-4-6-23(7-5-21)28(18-37-12-14-42-15-13-37)36(2)31(40)19-38-27-16-25(33)26(34)17-29(27)43-20-32(38)41/h4-11,16-17,28H,3,12-15,18-20H2,1-2H3,(H,35,39)
InChIKeyOYVQLYRSTIPJNG-UHFFFAOYSA-N
XLogP5.27
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.55
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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-[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
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)-N-methyl-N-[1-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 142725856
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-[1-[2-(ethylsulfonylamino)-4-phenylphenyl]-2-morpholin-4-ylethyl]-N-methylacetamide
CID 69250904
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-(2-chloro-3-pyridinyl)phenyl]-2-pyrrolidin-1-ylethyl]-2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 142725877
2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-[1-[4-(2,5-dihydro-1,3-thiazol-5-yl)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 123721502
N-[1-[4-(4-acetamidophenyl)phenyl]-2-morpholin-4-ylethyl]-2-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)-N-methylacetamide
CID 57488918

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide?
The IUPAC name of 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) is N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide.
What is the SMILES notation for N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide?
The canonical SMILES for N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide is CCC(=O)Nc1ccc(-c2ccc(C(CN3CCOCC3)N(C)C(=O)CN3C(=O)COc4cc(Cl)c(Cl)cc43)cc2)cc1.
What is the InChIKey of N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide?
The InChIKey is OYVQLYRSTIPJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N4O5/c1-3-30(39)35-24-10-8-22(9-11-24)21-4-6-23(7-5-21)28(18-37-12-14-42-15-13-37)36(2)31(40)19-38-27-16-25(33)26(34)17-29(27)43-20-32(38)41/h4-11,16-17,28H,3,12-15,18-20H2,1-2H3,(H,35,39).
What are the key properties of N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide?
N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide has a molecular weight of 625.55 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-[[2-(6,7-dichloro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]phenyl]propanamide is sourced from PubChem (CID 46846401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).