6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one

C13H15BrN2O2 — CID 70093166

IUPAC6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Br)ccc2N1C1CCNCC1
InChIInChI=1S/C13H15BrN2O2/c14-10-1-2-12-9(7-10)8-18-13(17)16(12)11-3-5-15-6-4-11/h1-2,7,11,15H,3-6,8H2
InChIKeyFDLCYCKFIUSHFI-UHFFFAOYSA-N
MW311.18 g/mol
LogP2.66
Rot. Bonds1

About 6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one

6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one (PubChem CID 70093166) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is 6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one.

Molecular Properties

Compound Name6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
PubChem CID70093166
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Name6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
SMILESO=C1OCc2cc(Br)ccc2N1C1CCNCC1
InChIInChI=1S/C13H15BrN2O2/c14-10-1-2-12-9(7-10)8-18-13(17)16(12)11-3-5-15-6-4-11/h1-2,7,11,15H,3-6,8H2
InChIKeyFDLCYCKFIUSHFI-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperidin-4-yl-4H-3,1-benzoxazin-2-one
CID 10704740
tert-butyl 4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carboxylate
CID 70106573
6-bromo-1-[1-(2,3-dichlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792707
6-bromo-1-[1-(5-chloro-2,4-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68902529
6-bromo-1-[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792805
6-bromo-1-[1-(2-bromo-4,6-difluorophenyl)sulfinylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 68904335
1-[1-(4-bromophenyl)sulfonylpiperidin-4-yl]-6-methyl-4H-3,1-benzoxazin-2-one
CID 58792726
6-bromo-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792729
6-bromo-1-[1-(4-chloro-3-nitrophenyl)sulfonylpiperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 58792897
5-methyl-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one;hydrochloride
CID 70097971
N-[5-[4-(6-bromo-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]sulfonyl-4-methyl-1,3-thiazol-2-yl]acetamide
CID 87486334
6-bromo-1-piperidin-4-yl-3,4-dihydro-2H-quinoline
CID 171525009

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one?
The IUPAC name of 6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one (CID 70093166) is 6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one.
What is the SMILES notation for 6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one?
The canonical SMILES for 6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one is O=C1OCc2cc(Br)ccc2N1C1CCNCC1.
What is the InChIKey of 6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one?
The InChIKey is FDLCYCKFIUSHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c14-10-1-2-12-9(7-10)8-18-13(17)16(12)11-3-5-15-6-4-11/h1-2,7,11,15H,3-6,8H2.
What are the key properties of 6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one?
6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one has a molecular weight of 311.18 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-piperidin-4-yl-4H-3,1-benzoxazin-2-one is sourced from PubChem (CID 70093166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).