(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

C16H22ClFN2O2 — CID 120636162

About (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride

(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (PubChem CID 120636162) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.82 g/mol. Its IUPAC name is (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

Molecular Properties

• Compound Name: (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
• PubChem CID: 120636162
• Molecular Formula: C16H22ClFN2O2
• Molecular Weight: 328.82 g/mol
• Exact Mass: 328.14
• IUPAC Name: (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride
• SMILES: CC1CN(C(=O)[C@H]2CCN[C@@H](C)C2)c2ccc(F)cc2O1.Cl
• InChI: InChI=1S/C16H21FN2O2.ClH/c1-10-7-12(5-6-18-10)16(20)19-9-11(2)21-15-8-13(17)3-4-14(15)19;/h3-4,8,10-12,18H,5-7,9H2,1-2H3;1H/t10-,11?,12-;/m0./s1
• InChIKey: MXFYNFMVKREGKJ-FLTGHQHWSA-N
• XLogP: 2.75
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.82
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?

The IUPAC name of (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride (CID 120636162) is (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride.

What is the SMILES notation for (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?

The canonical SMILES for (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is CC1CN(C(=O)[C@H]2CCN[C@@H](C)C2)c2ccc(F)cc2O1.Cl.

What is the InChIKey of (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?

The InChIKey is MXFYNFMVKREGKJ-FLTGHQHWSA-N. The full InChI is InChI=1S/C16H21FN2O2.ClH/c1-10-7-12(5-6-18-10)16(20)19-9-11(2)21-15-8-13(17)3-4-14(15)19;/h3-4,8,10-12,18H,5-7,9H2,1-2H3;1H/t10-,11?,12-;/m0./s1.

What are the key properties of (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride?

(7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride has a molecular weight of 328.82 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7-fluoro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2S,4S)-2-methylpiperidin-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120636162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).