7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one

C40H52FN9O5 — CID 161442258

About 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one (PubChem CID 161442258) has the molecular formula C40H52FN9O5 and a molecular weight of 757.91 g/mol. Its IUPAC name is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one.

Molecular Properties

• Compound Name: 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one
• PubChem CID: 161442258
• Molecular Formula: C40H52FN9O5
• Molecular Weight: 757.91 g/mol
• Exact Mass: 757.41
• IUPAC Name: 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one
• SMILES: C=C1Oc2c(N3CCNCC3)cccc2N1CC.C[C@@H]1CN(c2cccc3c2oc(=O)n3C)C[C@H](C)N1.Cn1c(=O)oc2c(N3CCNCC3)cc(F)cc21
• InChI: InChI=1S/C14H19N3O2.C14H19N3O.C12H14FN3O2/c1-9-7-17(8-10(2)15-9)12-6-4-5-11-13(12)19-14(18)16(11)3;1-3-17-11(2)18-14-12(5-4-6-13(14)17)16-9-7-15-8-10-16;1-15-9-6-8(13)7-10(11(9)18-12(15)17)16-4-2-14-3-5-16/h4-6,9-10,15H,7-8H2,1-3H3;4-6,15H,2-3,7-10H2,1H3;6-7,14H,2-5H2,1H3/t9-,10+
• InChIKey: PTIARDVSLOYRAY-BUQWBUBUSA-N
• XLogP: 3.78
• TPSA: 128.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.91
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one?

The IUPAC name of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one (CID 161442258) is 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one.

What is the SMILES notation for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one?

The canonical SMILES for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one is C=C1Oc2c(N3CCNCC3)cccc2N1CC.C[C@@H]1CN(c2cccc3c2oc(=O)n3C)C[C@H](C)N1.Cn1c(=O)oc2c(N3CCNCC3)cc(F)cc21.

What is the InChIKey of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one?

The InChIKey is PTIARDVSLOYRAY-BUQWBUBUSA-N. The full InChI is InChI=1S/C14H19N3O2.C14H19N3O.C12H14FN3O2/c1-9-7-17(8-10(2)15-9)12-6-4-5-11-13(12)19-14(18)16(11)3;1-3-17-11(2)18-14-12(5-4-6-13(14)17)16-9-7-15-8-10-16;1-15-9-6-8(13)7-10(11(9)18-12(15)17)16-4-2-14-3-5-16/h4-6,9-10,15H,7-8H2,1-3H3;4-6,15H,2-3,7-10H2,1H3;6-7,14H,2-5H2,1H3/t9-,10+;;.

What are the key properties of 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one?

7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one has a molecular weight of 757.91 g/mol, XLogP of 3.78, 4 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methyl-1,3-benzoxazol-2-one;3-ethyl-2-methylidene-7-piperazin-1-yl-1,3-benzoxazole;5-fluoro-3-methyl-7-piperazin-1-yl-1,3-benzoxazol-2-one is sourced from PubChem (CID 161442258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).