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

C20H20BrN3O3 — CID 11704662

IUPAC1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)C3CCN(c4cccc(Br)c4)CC3)cc2N1
InChIInChI=1S/C20H20BrN3O3/c21-14-2-1-3-16(10-14)24-8-6-13(7-9-24)20(26)22-15-4-5-18-17(11-15)23-19(25)12-27-18/h1-5,10-11,13H,6-9,12H2,(H,22,26)(H,23,25)
InChIKeyNZOXEYGHHZFRQK-UHFFFAOYSA-N
MW430.30 g/mol
LogP3.64
Rot. Bonds3

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

1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide (PubChem CID 11704662) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
PubChem CID11704662
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)C3CCN(c4cccc(Br)c4)CC3)cc2N1
InChIInChI=1S/C20H20BrN3O3/c21-14-2-1-3-16(10-14)24-8-6-13(7-9-24)20(26)22-15-4-5-18-17(11-15)23-19(25)12-27-18/h1-5,10-11,13H,6-9,12H2,(H,22,26)(H,23,25)
InChIKeyNZOXEYGHHZFRQK-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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide (CID 11704662) is 1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide is O=C1COc2ccc(NC(=O)C3CCN(c4cccc(Br)c4)CC3)cc2N1.
What is the InChIKey of 1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The InChIKey is NZOXEYGHHZFRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c21-14-2-1-3-16(10-14)24-8-6-13(7-9-24)20(26)22-15-4-5-18-17(11-15)23-19(25)12-27-18/h1-5,10-11,13H,6-9,12H2,(H,22,26)(H,23,25).
What are the key properties of 1-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
1-(3-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-(3-bromophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 11704662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).