2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

C21H21BrN2O3 — CID 139005515

IUPAC2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1CC(=O)N1CCC(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H21BrN2O3/c22-16-5-3-4-15(12-16)14-8-10-24(11-9-14)20(25)13-19-21(26)23-17-6-1-2-7-18(17)27-19/h1-7,12,14,19H,8-11,13H2,(H,23,26)
InChIKeyHZMNIGHINNIAEG-UHFFFAOYSA-N
MW429.31 g/mol
LogP3.94
Rot. Bonds3

About 2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one

2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 139005515) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is 2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
PubChem CID139005515
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Name2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1CC(=O)N1CCC(c2cccc(Br)c2)CC1
InChIInChI=1S/C21H21BrN2O3/c22-16-5-3-4-15(12-16)14-8-10-24(11-9-14)20(25)13-19-21(26)23-17-6-1-2-7-18(17)27-19/h1-7,12,14,19H,8-11,13H2,(H,23,26)
InChIKeyHZMNIGHINNIAEG-UHFFFAOYSA-N
XLogP3.94
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 51409579
(2R)-2-[2-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 9183407
(2S)-2-[2-oxo-2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 9181848
(2R)-2-[2-[4-[2-(2-methylimidazol-1-yl)ethyl]piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 92612754
2-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120810258
(2R,3R)-2-methyl-1-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]piperidine-3-carboxylic acid
CID 122114993
(2R)-2-[2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 9474930
(6R)-6-methyl-4-[2-(3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]morpholine-2-carboxylic acid
CID 120536257
methyl (2S)-4-[2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetyl]thiomorpholine-2-carboxylate
CID 9272612
(3R)-3-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 99871505
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856
2-[2-oxo-2-(2-pyridin-3-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 120732611

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one (CID 139005515) is 2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2OC1CC(=O)N1CCC(c2cccc(Br)c2)CC1.
What is the InChIKey of 2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HZMNIGHINNIAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c22-16-5-3-4-15(12-16)14-8-10-24(11-9-14)20(25)13-19-21(26)23-17-6-1-2-7-18(17)27-19/h1-7,12,14,19H,8-11,13H2,(H,23,26).
What are the key properties of 2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one?
2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 429.31 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-bromophenyl)piperidin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 139005515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).