3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride

C14H20ClFN2O2 — CID 120501638

IUPAC3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride
SMILESCC1CN(C(=O)C(C)C(C)N)c2ccc(F)cc2O1.Cl
InChIInChI=1S/C14H19FN2O2.ClH/c1-8-7-17(14(18)9(2)10(3)16)12-5-4-11(15)6-13(12)19-8;/h4-6,8-10H,7,16H2,1-3H3;1H
InChIKeyJXSCABTZPHPHBS-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.34
Rot. Bonds2

About 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride

3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride (PubChem CID 120501638) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride
PubChem CID120501638
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Name3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride
SMILESCC1CN(C(=O)C(C)C(C)N)c2ccc(F)cc2O1.Cl
InChIInChI=1S/C14H19FN2O2.ClH/c1-8-7-17(14(18)9(2)10(3)16)12-5-4-11(15)6-13(12)19-8;/h4-6,8-10H,7,16H2,1-3H3;1H
InChIKeyJXSCABTZPHPHBS-UHFFFAOYSA-N
XLogP2.34
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride?
The IUPAC name of 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride (CID 120501638) is 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride?
The canonical SMILES for 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride is CC1CN(C(=O)C(C)C(C)N)c2ccc(F)cc2O1.Cl.
What is the InChIKey of 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride?
The InChIKey is JXSCABTZPHPHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O2.ClH/c1-8-7-17(14(18)9(2)10(3)16)12-5-4-11(15)6-13(12)19-8;/h4-6,8-10H,7,16H2,1-3H3;1H.
What are the key properties of 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride?
3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride has a molecular weight of 302.78 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 120501638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).