(2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol

C27H34F2N2O — CID 22642583

IUPAC(2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
SMILESCN1CCN(CC2CCCC/C(=C/c3ccc(F)cc3)C2(O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C27H34F2N2O/c1-30-13-15-31(16-14-30)20-24-7-3-2-6-23(17-21-9-11-25(28)12-10-21)27(24,32)19-22-5-4-8-26(29)18-22/h4-5,8-12,17-18,24,32H,2-3,6-7,13-16,19-20H2,1H3/b23-17-
InChIKeyFYGICXNPIRYSNM-QJOMJCCJSA-N
MW440.58 g/mol
LogP4.76
Rot. Bonds5

About (2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol

(2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol (PubChem CID 22642583) has the molecular formula C27H34F2N2O and a molecular weight of 440.58 g/mol. Its IUPAC name is (2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name(2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
PubChem CID22642583
Molecular FormulaC27H34F2N2O
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
SMILESCN1CCN(CC2CCCC/C(=C/c3ccc(F)cc3)C2(O)Cc2cccc(F)c2)CC1
InChIInChI=1S/C27H34F2N2O/c1-30-13-15-31(16-14-30)20-24-7-3-2-6-23(17-21-9-11-25(28)12-10-21)27(24,32)19-22-5-4-8-26(29)18-22/h4-5,8-12,17-18,24,32H,2-3,6-7,13-16,19-20H2,1H3/b23-17-
InChIKeyFYGICXNPIRYSNM-QJOMJCCJSA-N
XLogP4.76
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The IUPAC name of (2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol (CID 22642583) is (2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol.
What is the SMILES notation for (2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The canonical SMILES for (2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol is CN1CCN(CC2CCCC/C(=C/c3ccc(F)cc3)C2(O)Cc2cccc(F)c2)CC1.
What is the InChIKey of (2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The InChIKey is FYGICXNPIRYSNM-QJOMJCCJSA-N. The full InChI is InChI=1S/C27H34F2N2O/c1-30-13-15-31(16-14-30)20-24-7-3-2-6-23(17-21-9-11-25(28)12-10-21)27(24,32)19-22-5-4-8-26(29)18-22/h4-5,8-12,17-18,24,32H,2-3,6-7,13-16,19-20H2,1H3/b23-17-.
What are the key properties of (2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
(2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol has a molecular weight of 440.58 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol is sourced from PubChem (CID 22642583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).