1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide

C20H20BrN3O3 — CID 11633359

IUPAC1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)C3CCN(c4ccccc4Br)CC3)cc2N1
InChIInChI=1S/C20H20BrN3O3/c21-15-3-1-2-4-17(15)24-9-7-13(8-10-24)20(26)22-14-5-6-18-16(11-14)23-19(25)12-27-18/h1-6,11,13H,7-10,12H2,(H,22,26)(H,23,25)
InChIKeyJKYZWCDVAWOHQP-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.64
Rot. Bonds3

About 1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide

1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide (PubChem CID 11633359) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
PubChem CID11633359
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)C3CCN(c4ccccc4Br)CC3)cc2N1
InChIInChI=1S/C20H20BrN3O3/c21-15-3-1-2-4-17(15)24-9-7-13(8-10-24)20(26)22-14-5-6-18-16(11-14)23-19(25)12-27-18/h1-6,11,13H,7-10,12H2,(H,22,26)(H,23,25)
InChIKeyJKYZWCDVAWOHQP-UHFFFAOYSA-N
XLogP3.64
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide 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 1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide (CID 11633359) is 1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide is O=C1COc2ccc(NC(=O)C3CCN(c4ccccc4Br)CC3)cc2N1.
What is the InChIKey of 1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The InChIKey is JKYZWCDVAWOHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c21-15-3-1-2-4-17(15)24-9-7-13(8-10-24)20(26)22-14-5-6-18-16(11-14)23-19(25)12-27-18/h1-6,11,13H,7-10,12H2,(H,22,26)(H,23,25).
What are the key properties of 1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide has a molecular weight of 430.30 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 11633359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).