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

C21H25FN2O4 — CID 46884235

IUPAC(2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCOc1cc(OC)c(C(=O)c2ccccc2F)c(O)c1CN1CCN(C)CC1
InChIInChI=1S/C21H25FN2O4/c1-23-8-10-24(11-9-23)13-15-17(27-2)12-18(28-3)19(21(15)26)20(25)14-6-4-5-7-16(14)22/h4-7,12,26H,8-11,13H2,1-3H3
InChIKeyPQPMNEIPZJLZLK-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.53
Rot. Bonds6

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

(2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (PubChem CID 46884235) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is (2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
PubChem CID46884235
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name(2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
SMILESCOc1cc(OC)c(C(=O)c2ccccc2F)c(O)c1CN1CCN(C)CC1
InChIInChI=1S/C21H25FN2O4/c1-23-8-10-24(11-9-23)13-15-17(27-2)12-18(28-3)19(21(15)26)20(25)14-6-4-5-7-16(14)22/h4-7,12,26H,8-11,13H2,1-3H3
InChIKeyPQPMNEIPZJLZLK-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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Related Compounds

(3-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 46830169
(2-fluorophenyl)-[4-[(2-methoxynaphthalen-1-yl)methyl]piperazin-1-yl]methanone
CID 1112882
(2-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1122393
(4-bromo-2-fluorophenyl)-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24725495
(E)-3-(3-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 46226339
1-(2-methoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 94274694
3-(4-bromophenyl)-1-[2-hydroxy-4,6-dimethoxy-3-(piperidin-1-ylmethyl)phenyl]prop-2-en-1-one
CID 90701455
1-(2-hydroxy-3,4,6-trimethoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170861684
4-[3,5-dimethoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-methylisoquinolin-1-one
CID 170020193
2-methoxy-N-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]benzamide
CID 142795437
(2-methoxyphenyl)-(2,4,6-trifluorophenyl)methanone
CID 43338564
bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 57236214

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The IUPAC name of (2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone (CID 46884235) is (2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The canonical SMILES for (2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is COc1cc(OC)c(C(=O)c2ccccc2F)c(O)c1CN1CCN(C)CC1.
What is the InChIKey of (2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
The InChIKey is PQPMNEIPZJLZLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c1-23-8-10-24(11-9-23)13-15-17(27-2)12-18(28-3)19(21(15)26)20(25)14-6-4-5-7-16(14)22/h4-7,12,26H,8-11,13H2,1-3H3.
What are the key properties of (2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone?
(2-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 (2-fluorophenyl)-[2-hydroxy-4,6-dimethoxy-3-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 46884235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).