1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one

C14H15BrN4O2 — CID 132971816

IUPAC1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCn2ccnn2)c2cc(Br)ccc2O1
InChIInChI=1S/C14H15BrN4O2/c1-10-9-19(12-8-11(15)2-3-13(12)21-10)14(20)4-6-18-7-5-16-17-18/h2-3,5,7-8,10H,4,6,9H2,1H3
InChIKeyZCURIHMHKDAMTF-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.24
Rot. Bonds3

About 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one

1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one (PubChem CID 132971816) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one
PubChem CID132971816
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC Name1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCn2ccnn2)c2cc(Br)ccc2O1
InChIInChI=1S/C14H15BrN4O2/c1-10-9-19(12-8-11(15)2-3-13(12)21-10)14(20)4-6-18-7-5-16-17-18/h2-3,5,7-8,10H,4,6,9H2,1H3
InChIKeyZCURIHMHKDAMTF-UHFFFAOYSA-N
XLogP2.24
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one?
The IUPAC name of 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one (CID 132971816) is 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one is CC1CN(C(=O)CCn2ccnn2)c2cc(Br)ccc2O1.
What is the InChIKey of 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one?
The InChIKey is ZCURIHMHKDAMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c1-10-9-19(12-8-11(15)2-3-13(12)21-10)14(20)4-6-18-7-5-16-17-18/h2-3,5,7-8,10H,4,6,9H2,1H3.
What are the key properties of 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one?
1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one has a molecular weight of 351.20 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 132971816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).