N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide

C21H23BrN2O4 — CID 20887595

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCCN1C(=O)COc2ccc(C)cc21
InChIInChI=1S/C21H23BrN2O4/c1-14-5-7-19-17(10-14)24(21(26)13-28-19)9-3-4-20(25)23-12-15-11-16(22)6-8-18(15)27-2/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,25)
InChIKeyJFOXLEPSSPRKEL-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.59
Rot. Bonds7

About N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide

N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide (PubChem CID 20887595) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
PubChem CID20887595
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCOc1ccc(Br)cc1CNC(=O)CCCN1C(=O)COc2ccc(C)cc21
InChIInChI=1S/C21H23BrN2O4/c1-14-5-7-19-17(10-14)24(21(26)13-28-19)9-3-4-20(25)23-12-15-11-16(22)6-8-18(15)27-2/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,25)
InChIKeyJFOXLEPSSPRKEL-UHFFFAOYSA-N
XLogP3.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide (CID 20887595) is N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide is COc1ccc(Br)cc1CNC(=O)CCCN1C(=O)COc2ccc(C)cc21.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The InChIKey is JFOXLEPSSPRKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-14-5-7-19-17(10-14)24(21(26)13-28-19)9-3-4-20(25)23-12-15-11-16(22)6-8-18(15)27-2/h5-8,10-11H,3-4,9,12-13H2,1-2H3,(H,23,25).
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide has a molecular weight of 447.33 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide is sourced from PubChem (CID 20887595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).