[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

C23H25FN2O3 — CID 10111360

IUPAC[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cccc2cc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@@H]3C)oc12
InChIInChI=1S/C23H25FN2O3/c1-15-13-26(16(2)12-25(15)14-17-7-9-19(24)10-8-17)23(27)21-11-18-5-4-6-20(28-3)22(18)29-21/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyXYAKROWZITZNFQ-HOTGVXAUSA-N
MW396.46 g/mol
LogP4.32
Rot. Bonds4

About [(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (PubChem CID 10111360) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is [(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
PubChem CID10111360
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cccc2cc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@@H]3C)oc12
InChIInChI=1S/C23H25FN2O3/c1-15-13-26(16(2)12-25(15)14-17-7-9-19(24)10-8-17)23(27)21-11-18-5-4-6-20(28-3)22(18)29-21/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyXYAKROWZITZNFQ-HOTGVXAUSA-N
XLogP4.32
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The IUPAC name of [(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (CID 10111360) is [(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is COc1cccc2cc(C(=O)N3C[C@H](C)N(Cc4ccc(F)cc4)C[C@@H]3C)oc12.
What is the InChIKey of [(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The InChIKey is XYAKROWZITZNFQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-15-13-26(16(2)12-25(15)14-17-7-9-19(24)10-8-17)23(27)21-11-18-5-4-6-20(28-3)22(18)29-21/h4-11,15-16H,12-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of [(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
[(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone has a molecular weight of 396.46 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 10111360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).