2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide

C15H18BrN3O3 — CID 119552726

IUPAC2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Br)ccc21)C1CCNC1
InChIInChI=1S/C15H18BrN3O3/c1-18(11-4-5-17-7-11)14(20)8-19-12-3-2-10(16)6-13(12)22-9-15(19)21/h2-3,6,11,17H,4-5,7-9H2,1H3
InChIKeyAYSFGWLHIDOCBA-UHFFFAOYSA-N
MW368.23 g/mol
LogP0.99
Rot. Bonds3

About 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide (PubChem CID 119552726) has the molecular formula C15H18BrN3O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide.

Molecular Properties

Compound Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
PubChem CID119552726
Molecular FormulaC15H18BrN3O3
Molecular Weight368.23 g/mol
Exact Mass367.05
IUPAC Name2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide
SMILESCN(C(=O)CN1C(=O)COc2cc(Br)ccc21)C1CCNC1
InChIInChI=1S/C15H18BrN3O3/c1-18(11-4-5-17-7-11)14(20)8-19-12-3-2-10(16)6-13(12)22-9-15(19)21/h2-3,6,11,17H,4-5,7-9H2,1H3
InChIKeyAYSFGWLHIDOCBA-UHFFFAOYSA-N
XLogP0.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-ethyl-N-(4-fluorophenyl)acetamide
CID 38967504
7-bromo-4-[3-(2-methylpiperazin-1-yl)-3-oxopropyl]-1,4-benzoxazin-3-one
CID 119470185
2-(4-bromo-2-methylphenyl)sulfanyl-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551142
N-methyl-2-(3-oxo-1,4-benzothiazin-4-yl)-N-pyrrolidin-3-ylacetamide
CID 119550692
N-(2,3-dihydro-1H-inden-2-yl)-N-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 72847131
cyclohexyl 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 38952986
2-[[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]-butan-2-ylamino]acetic acid
CID 119955263
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-propylacetamide
CID 39043950
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(methylamino)ethyl]acetamide
CID 119502516
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78872400
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
7-bromo-4-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 55898140

Frequently Asked Questions

What is the IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide?
The IUPAC name of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide (CID 119552726) is 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide.
What is the SMILES notation for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide?
The canonical SMILES for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide is CN(C(=O)CN1C(=O)COc2cc(Br)ccc21)C1CCNC1.
What is the InChIKey of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide?
The InChIKey is AYSFGWLHIDOCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O3/c1-18(11-4-5-17-7-11)14(20)8-19-12-3-2-10(16)6-13(12)22-9-15(19)21/h2-3,6,11,17H,4-5,7-9H2,1H3.
What are the key properties of 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide?
2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide has a molecular weight of 368.23 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)-N-methyl-N-pyrrolidin-3-ylacetamide is sourced from PubChem (CID 119552726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).