[(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone

C25H29FN2O3 — CID 87969714

IUPAC[(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone
SMILESC[C@@H]1CN(COc2cccc3c2CCCC3O)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-17-13-27(16-31-25-8-4-5-21-22(25)6-3-7-24(21)30)18(2)23(15-29)28(17)14-19-9-11-20(26)12-10-19/h4-5,8-12,17-18,24,30H,3,6-7,13-14,16H2,1-2H3/t17-,18+,24?/m1/s1
InChIKeyNOHYOEAJDGGDJH-IHHKOXMGSA-N
MW424.52 g/mol
LogP3.84
Rot. Bonds5

About [(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone

[(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone (PubChem CID 87969714) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is [(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone
PubChem CID87969714
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name[(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone
SMILESC[C@@H]1CN(COc2cccc3c2CCCC3O)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C25H29FN2O3/c1-17-13-27(16-31-25-8-4-5-21-22(25)6-3-7-24(21)30)18(2)23(15-29)28(17)14-19-9-11-20(26)12-10-19/h4-5,8-12,17-18,24,30H,3,6-7,13-14,16H2,1-2H3/t17-,18+,24?/m1/s1
InChIKeyNOHYOEAJDGGDJH-IHHKOXMGSA-N
XLogP3.84
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The IUPAC name of [(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone (CID 87969714) is [(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone.
What is the SMILES notation for [(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The canonical SMILES for [(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone is C[C@@H]1CN(COc2cccc3c2CCCC3O)[C@@H](C)C(=C=O)N1Cc1ccc(F)cc1.
What is the InChIKey of [(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
The InChIKey is NOHYOEAJDGGDJH-IHHKOXMGSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-17-13-27(16-31-25-8-4-5-21-22(25)6-3-7-24(21)30)18(2)23(15-29)28(17)14-19-9-11-20(26)12-10-19/h4-5,8-12,17-18,24,30H,3,6-7,13-14,16H2,1-2H3/t17-,18+,24?/m1/s1.
What are the key properties of [(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone?
[(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone has a molecular weight of 424.52 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-1-[(4-fluorophenyl)methyl]-4-[(5-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)oxymethyl]-3,6-dimethylpiperazin-2-ylidene]methanone is sourced from PubChem (CID 87969714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).