N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide

C24H22BrN3O3 — CID 22553180

IUPACN-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide
SMILESCc1cc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)ccc1Br
InChIInChI=1S/C24H22BrN3O3/c1-16-15-18(11-12-19(16)25)27-21(29)10-6-14-28-23-20(9-5-13-26-23)31-22(24(28)30)17-7-3-2-4-8-17/h2-5,7-9,11-13,15,22H,6,10,14H2,1H3,(H,27,29)
InChIKeyNAWQEJWCVGUEFS-UHFFFAOYSA-N
MW480.36 g/mol
LogP5.04
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide

N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide (PubChem CID 22553180) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide
PubChem CID22553180
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC NameN-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide
SMILESCc1cc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)ccc1Br
InChIInChI=1S/C24H22BrN3O3/c1-16-15-18(11-12-19(16)25)27-21(29)10-6-14-28-23-20(9-5-13-26-23)31-22(24(28)30)17-7-3-2-4-8-17/h2-5,7-9,11-13,15,22H,6,10,14H2,1H3,(H,27,29)
InChIKeyNAWQEJWCVGUEFS-UHFFFAOYSA-N
XLogP5.04
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.36
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide 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 N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide (CID 22553180) is N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide is Cc1cc(NC(=O)CCCN2C(=O)C(c3ccccc3)Oc3cccnc32)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide?
The InChIKey is NAWQEJWCVGUEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c1-16-15-18(11-12-19(16)25)27-21(29)10-6-14-28-23-20(9-5-13-26-23)31-22(24(28)30)17-7-3-2-4-8-17/h2-5,7-9,11-13,15,22H,6,10,14H2,1H3,(H,27,29).
What are the key properties of N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide?
N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide has a molecular weight of 480.36 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-4-(3-oxo-2-phenylpyrido[3,2-b][1,4]oxazin-4-yl)butanamide is sourced from PubChem (CID 22553180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).