7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one

C16H20BrN3O3 — CID 119470185

IUPAC7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESCC1CNCCN1C(=O)CCN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C16H20BrN3O3/c1-11-9-18-5-7-19(11)15(21)4-6-20-13-3-2-12(17)8-14(13)23-10-16(20)22/h2-3,8,11,18H,4-7,9-10H2,1H3
InChIKeyNCTQDZBXIDBFNY-UHFFFAOYSA-N
MW382.26 g/mol
LogP1.38
Rot. Bonds3

About 7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one

7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one (PubChem CID 119470185) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is 7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
PubChem CID119470185
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC Name7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
SMILESCC1CNCCN1C(=O)CCN1C(=O)COc2cc(Br)ccc21
InChIInChI=1S/C16H20BrN3O3/c1-11-9-18-5-7-19(11)15(21)4-6-20-13-3-2-12(17)8-14(13)23-10-16(20)22/h2-3,8,11,18H,4-7,9-10H2,1H3
InChIKeyNCTQDZBXIDBFNY-UHFFFAOYSA-N
XLogP1.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[(3S)-3-aminopyrrolidin-1-yl]-3-oxopropyl]-7-bromo-1,4-benzoxazin-3-one
CID 119934161
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119552726
4-[3-[2-(3-chlorophenyl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one
CID 120802372
3-(4-bromophenyl)sulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one
CID 119473732
5-bromo-2-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 119471985
4-[3-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-3-oxopropyl]-1,4-benzoxazin-3-one;hydrochloride
CID 120877849
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
1-(5-bromo-2-methoxyphenyl)-4-(2-methylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 119473304
3-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)propyl]propanamide;hydrochloride
CID 120829514
2-(4-bromo-2-methylphenyl)sulfanyl-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119470905
4-bromo-N-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119472846
7-bromo-4-[2-[4-(3-cyclohexylpropanoyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55917101

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one (CID 119470185) is 7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one is CC1CNCCN1C(=O)CCN1C(=O)COc2cc(Br)ccc21.
What is the InChIKey of 7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
The InChIKey is NCTQDZBXIDBFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-11-9-18-5-7-19(11)15(21)4-6-20-13-3-2-12(17)8-14(13)23-10-16(20)22/h2-3,8,11,18H,4-7,9-10H2,1H3.
What are the key properties of 7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one?
7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one has a molecular weight of 382.26 g/mol, XLogP of 1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 119470185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).