(3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

C21H25FN2O4 — CID 46830169

IUPAC(3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCOc1cc(OC)c(C(=O)c2cccc(F)c2)c(O)c1CN1CCN(C)CC1
InChIInChI=1S/C21H25FN2O4/c1-23-7-9-24(10-8-23)13-16-17(27-2)12-18(28-3)19(21(16)26)20(25)14-5-4-6-15(22)11-14/h4-6,11-12,26H,7-10,13H2,1-3H3
InChIKeyOGGOGASSIIAXJW-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.53
Rot. Bonds6

About (3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone

(3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (PubChem CID 46830169) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is (3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
PubChem CID46830169
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name(3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCOc1cc(OC)c(C(=O)c2cccc(F)c2)c(O)c1CN1CCN(C)CC1
InChIInChI=1S/C21H25FN2O4/c1-23-7-9-24(10-8-23)13-16-17(27-2)12-18(28-3)19(21(16)26)20(25)14-5-4-6-15(22)11-14/h4-6,11-12,26H,7-10,13H2,1-3H3
InChIKeyOGGOGASSIIAXJW-UHFFFAOYSA-N
XLogP2.53
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The IUPAC name of (3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (CID 46830169) is (3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for (3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is COc1cc(OC)c(C(=O)c2cccc(F)c2)c(O)c1CN1CCN(C)CC1.
What is the InChIKey of (3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The InChIKey is OGGOGASSIIAXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-23-7-9-24(10-8-23)13-16-17(27-2)12-18(28-3)19(21(16)26)20(25)14-5-4-6-15(22)11-14/h4-6,11-12,26H,7-10,13H2,1-3H3.
What are the key properties of (3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
(3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone has a molecular weight of 388.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 46830169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).