2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide

C29H29Br2N3O4 — CID 46847713

IUPAC2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Br)c(Br)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H29Br2N3O4/c1-32(28(35)18-34-25-15-23(30)24(31)16-27(25)38-19-29(34)36)26(17-33-11-13-37-14-12-33)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,15-16,26H,11-14,17-19H2,1H3
InChIKeyKXUYRHOMONAPMD-UHFFFAOYSA-N
MW643.38 g/mol
LogP5.14
Rot. Bonds7

About 2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide

2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide (PubChem CID 46847713) has the molecular formula C29H29Br2N3O4 and a molecular weight of 643.38 g/mol. Its IUPAC name is 2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
PubChem CID46847713
Molecular FormulaC29H29Br2N3O4
Molecular Weight643.38 g/mol
Exact Mass641.05
IUPAC Name2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Br)c(Br)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H29Br2N3O4/c1-32(28(35)18-34-25-15-23(30)24(31)16-27(25)38-19-29(34)36)26(17-33-11-13-37-14-12-33)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,15-16,26H,11-14,17-19H2,1H3
InChIKeyKXUYRHOMONAPMD-UHFFFAOYSA-N
XLogP5.14
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.38
LogP ≤ 55.14
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
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-[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
4-[2-[methyl-[1-(4-phenylphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 57425534
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-dichloro-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[1-(3-phenylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 46940755
3-[1-[[2-(6,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]-N,N-dimethyl-4-phenylbenzamide
CID 69252196
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
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-(4-pyridazin-4-ylphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 142725856
2-(5-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide
CID 46941288

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
The IUPAC name of 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) is 2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
The canonical SMILES for 2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide is CN(C(=O)CN1C(=O)COc2cc(Br)c(Br)cc21)C(CN1CCOCC1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
The InChIKey is KXUYRHOMONAPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Br2N3O4/c1-32(28(35)18-34-25-15-23(30)24(31)16-27(25)38-19-29(34)36)26(17-33-11-13-37-14-12-33)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-10,15-16,26H,11-14,17-19H2,1H3.
What are the key properties of 2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide?
2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide has a molecular weight of 643.38 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dibromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-[2-morpholin-4-yl-1-(4-phenylphenyl)ethyl]acetamide is sourced from PubChem (CID 46847713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).