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

C20H19BrFN3O3 — CID 11539631

IUPAC1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4Br)CC3)cc2N1
InChIInChI=1S/C20H19BrFN3O3/c21-19-14(22)2-1-3-16(19)25-8-6-12(7-9-25)20(27)23-13-4-5-17-15(10-13)24-18(26)11-28-17/h1-5,10,12H,6-9,11H2,(H,23,27)(H,24,26)
InChIKeyCAUCBHGCKXUWGO-UHFFFAOYSA-N
MW448.29 g/mol
LogP3.77
Rot. Bonds3

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

1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide (PubChem CID 11539631) has the molecular formula C20H19BrFN3O3 and a molecular weight of 448.29 g/mol. Its IUPAC name is 1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
PubChem CID11539631
Molecular FormulaC20H19BrFN3O3
Molecular Weight448.29 g/mol
Exact Mass447.06
IUPAC Name1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide
SMILESO=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4Br)CC3)cc2N1
InChIInChI=1S/C20H19BrFN3O3/c21-19-14(22)2-1-3-16(19)25-8-6-12(7-9-25)20(27)23-13-4-5-17-15(10-13)24-18(26)11-28-17/h1-5,10,12H,6-9,11H2,(H,23,27)(H,24,26)
InChIKeyCAUCBHGCKXUWGO-UHFFFAOYSA-N
XLogP3.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide (CID 11539631) is 1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide is O=C1COc2ccc(NC(=O)C3CCN(c4cccc(F)c4Br)CC3)cc2N1.
What is the InChIKey of 1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
The InChIKey is CAUCBHGCKXUWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrFN3O3/c21-19-14(22)2-1-3-16(19)25-8-6-12(7-9-25)20(27)23-13-4-5-17-15(10-13)24-18(26)11-28-17/h1-5,10,12H,6-9,11H2,(H,23,27)(H,24,26).
What are the key properties of 1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide?
1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide has a molecular weight of 448.29 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)piperidine-4-carboxamide is sourced from PubChem (CID 11539631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).