N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

C18H17BrN2O3 — CID 9185599

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESC[C@H](NC(=O)C[C@H]1Oc2ccccc2NC1=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O3/c1-11(12-6-8-13(19)9-7-12)20-17(22)10-16-18(23)21-14-4-2-3-5-15(14)24-16/h2-9,11,16H,10H2,1H3,(H,20,22)(H,21,23)/t11-,16+/m0/s1
InChIKeyCLOHKGVRCSRGHF-MEDUHNTESA-N
MW389.25 g/mol
LogP3.42
Rot. Bonds4

About N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide

N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (PubChem CID 9185599) has the molecular formula C18H17BrN2O3 and a molecular weight of 389.25 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
PubChem CID9185599
Molecular FormulaC18H17BrN2O3
Molecular Weight389.25 g/mol
Exact Mass388.04
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
SMILESC[C@H](NC(=O)C[C@H]1Oc2ccccc2NC1=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrN2O3/c1-11(12-6-8-13(19)9-7-12)20-17(22)10-16-18(23)21-14-4-2-3-5-15(14)24-16/h2-9,11,16H,10H2,1H3,(H,20,22)(H,21,23)/t11-,16+/m0/s1
InChIKeyCLOHKGVRCSRGHF-MEDUHNTESA-N
XLogP3.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.25
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 9032844
N-[(1S)-1-(furan-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9482274
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 39948836
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 39948835
2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 40642850
2-(6-chloro-3-oxo-4H-1,4-benzoxazin-2-yl)-N-(1-phenylethyl)acetamide
CID 20881750
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9369134
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9218867
methyl (2R)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278062
methyl (2S)-3-hydroxy-2-[[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]amino]propanoate
CID 9278063
N-(6-methyl-2-pyridinyl)-2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetamide
CID 75769936
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetate
CID 8868014

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide (CID 9185599) is N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is C[C@H](NC(=O)C[C@H]1Oc2ccccc2NC1=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
The InChIKey is CLOHKGVRCSRGHF-MEDUHNTESA-N. The full InChI is InChI=1S/C18H17BrN2O3/c1-11(12-6-8-13(19)9-7-12)20-17(22)10-16-18(23)21-14-4-2-3-5-15(14)24-16/h2-9,11,16H,10H2,1H3,(H,20,22)(H,21,23)/t11-,16+/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide has a molecular weight of 389.25 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide is sourced from PubChem (CID 9185599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).