1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one

C23H25FN4O3 — CID 91482748

IUPAC1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one
SMILESCOc1cc2nonc2cc1C=CC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C23H25FN4O3/c1-15-13-28(16(2)12-27(15)14-17-4-7-19(24)8-5-17)23(29)9-6-18-10-20-21(26-31-25-20)11-22(18)30-3/h4-11,15-16H,12-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyFPHGDHGSZWNWSX-JKSUJKDBSA-N
MW424.48 g/mol
LogP3.51
Rot. Bonds5

About 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one

1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one (PubChem CID 91482748) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one
PubChem CID91482748
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one
SMILESCOc1cc2nonc2cc1C=CC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C
InChIInChI=1S/C23H25FN4O3/c1-15-13-28(16(2)12-27(15)14-17-4-7-19(24)8-5-17)23(29)9-6-18-10-20-21(26-31-25-20)11-22(18)30-3/h4-11,15-16H,12-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyFPHGDHGSZWNWSX-JKSUJKDBSA-N
XLogP3.51
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one (CID 91482748) is 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one is COc1cc2nonc2cc1C=CC(=O)N1C[C@H](C)N(Cc2ccc(F)cc2)C[C@H]1C.
What is the InChIKey of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one?
The InChIKey is FPHGDHGSZWNWSX-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-15-13-28(16(2)12-27(15)14-17-4-7-19(24)8-5-17)23(29)9-6-18-10-20-21(26-31-25-20)11-22(18)30-3/h4-11,15-16H,12-14H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one?
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one has a molecular weight of 424.48 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-3-(5-methoxy-2,1,3-benzoxadiazol-6-yl)prop-2-en-1-one is sourced from PubChem (CID 91482748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).