[(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine

C16H17FN2O — CID 24985008

IUPAC[(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine
SMILESCN1C[C@H](CN)Oc2c(-c3ccccc3F)cccc21
InChIInChI=1S/C16H17FN2O/c1-19-10-11(9-18)20-16-13(6-4-8-15(16)19)12-5-2-3-7-14(12)17/h2-8,11H,9-10,18H2,1H3/t11-/m0/s1
InChIKeyPGIXFLCHYNALCJ-NSHDSACASA-N
MW272.32 g/mol
LogP2.65
Rot. Bonds2

About [(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine

[(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine (PubChem CID 24985008) has the molecular formula C16H17FN2O and a molecular weight of 272.32 g/mol. Its IUPAC name is [(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine
PubChem CID24985008
Molecular FormulaC16H17FN2O
Molecular Weight272.32 g/mol
Exact Mass272.13
IUPAC Name[(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine
SMILESCN1C[C@H](CN)Oc2c(-c3ccccc3F)cccc21
InChIInChI=1S/C16H17FN2O/c1-19-10-11(9-18)20-16-13(6-4-8-15(16)19)12-5-2-3-7-14(12)17/h2-8,11H,9-10,18H2,1H3/t11-/m0/s1
InChIKeyPGIXFLCHYNALCJ-NSHDSACASA-N
XLogP2.65
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine?
The IUPAC name of [(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine (CID 24985008) is [(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine.
What is the SMILES notation for [(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine?
The canonical SMILES for [(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine is CN1C[C@H](CN)Oc2c(-c3ccccc3F)cccc21.
What is the InChIKey of [(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine?
The InChIKey is PGIXFLCHYNALCJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H17FN2O/c1-19-10-11(9-18)20-16-13(6-4-8-15(16)19)12-5-2-3-7-14(12)17/h2-8,11H,9-10,18H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine?
[(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine has a molecular weight of 272.32 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-(2-fluorophenyl)-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanamine is sourced from PubChem (CID 24985008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).