7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

C17H22BrN3O3 — CID 119397214

IUPAC7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCNCC1CCCN(C(=O)CN2C(=O)COc3cc(Br)ccc32)C1
InChIInChI=1S/C17H22BrN3O3/c1-19-8-12-3-2-6-20(9-12)16(22)10-21-14-5-4-13(18)7-15(14)24-11-17(21)23/h4-5,7,12,19H,2-3,6,8-11H2,1H3
InChIKeyIIYYWUVPNBRYBU-UHFFFAOYSA-N
MW396.29 g/mol
LogP1.63
Rot. Bonds4

About 7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one

7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (PubChem CID 119397214) has the molecular formula C17H22BrN3O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is 7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
PubChem CID119397214
Molecular FormulaC17H22BrN3O3
Molecular Weight396.29 g/mol
Exact Mass395.08
IUPAC Name7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
SMILESCNCC1CCCN(C(=O)CN2C(=O)COc3cc(Br)ccc32)C1
InChIInChI=1S/C17H22BrN3O3/c1-19-8-12-3-2-6-20(9-12)16(22)10-21-14-5-4-13(18)7-15(14)24-11-17(21)23/h4-5,7,12,19H,2-3,6,8-11H2,1H3
InChIKeyIIYYWUVPNBRYBU-UHFFFAOYSA-N
XLogP1.63
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 119397116
7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55917101
7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55898140
4-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-7-bromo-1,4-benzoxazin-3-one
CID 51943726
4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one
CID 119934161
1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119137730
4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one;hydrochloride
CID 119395454
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945
7-bromo-4-[2-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55850869
N-[1-(4-bromophenyl)-3-[3-(methylaminomethyl)piperidin-1-yl]-3-oxopropyl]acetamide;hydrochloride
CID 119398231
7-bromo-4-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 39713606
cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 38952986

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one (CID 119397214) is 7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is CNCC1CCCN(C(=O)CN2C(=O)COc3cc(Br)ccc32)C1.
What is the InChIKey of 7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
The InChIKey is IIYYWUVPNBRYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3/c1-19-8-12-3-2-6-20(9-12)16(22)10-21-14-5-4-13(18)7-15(14)24-11-17(21)23/h4-5,7,12,19H,2-3,6,8-11H2,1H3.
What are the key properties of 7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one?
7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one has a molecular weight of 396.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[2-[3-(methylaminomethyl)piperidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 119397214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).