2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide

C19H19BrN2O5 — CID 52589597

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](O)CNC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1
InChIInChI=1S/C19H19BrN2O5/c1-26-14-5-2-12(3-6-14)16(23)9-21-18(24)10-22-15-7-4-13(20)8-17(15)27-11-19(22)25/h2-8,16,23H,9-11H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyVOWIEJYCOWDSRD-MRXNPFEDSA-N
MW435.27 g/mol
LogP2.03
Rot. Bonds6

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide (PubChem CID 52589597) has the molecular formula C19H19BrN2O5 and a molecular weight of 435.27 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
PubChem CID52589597
Molecular FormulaC19H19BrN2O5
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](O)CNC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1
InChIInChI=1S/C19H19BrN2O5/c1-26-14-5-2-12(3-6-14)16(23)9-21-18(24)10-22-15-7-4-13(20)8-17(15)27-11-19(22)25/h2-8,16,23H,9-11H2,1H3,(H,21,24)/t16-/m1/s1
InChIKeyVOWIEJYCOWDSRD-MRXNPFEDSA-N
XLogP2.03
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide (CID 52589597) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide is COc1ccc([C@H](O)CNC(=O)CN2C(=O)COc3cc(Br)ccc32)cc1.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide?
The InChIKey is VOWIEJYCOWDSRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H19BrN2O5/c1-26-14-5-2-12(3-6-14)16(23)9-21-18(24)10-22-15-7-4-13(20)8-17(15)27-11-19(22)25/h2-8,16,23H,9-11H2,1H3,(H,21,24)/t16-/m1/s1.
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide has a molecular weight of 435.27 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]acetamide is sourced from PubChem (CID 52589597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).