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

C27H34ClFN2O — CID 22642935

IUPAC(2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
SMILESCN1CCN(CC2CCCC/C(=C/c3ccc(F)cc3)C2(O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34ClFN2O/c1-30-14-16-31(17-15-30)20-24-5-3-2-4-23(18-21-8-12-26(29)13-9-21)27(24,32)19-22-6-10-25(28)11-7-22/h6-13,18,24,32H,2-5,14-17,19-20H2,1H3/b23-18-
InChIKeyJQYZGZSPQLFWIK-NKFKGCMQSA-N
MW457.03 g/mol
LogP5.27
Rot. Bonds5

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

(2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol (PubChem CID 22642935) has the molecular formula C27H34ClFN2O and a molecular weight of 457.03 g/mol. Its IUPAC name is (2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name(2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
PubChem CID22642935
Molecular FormulaC27H34ClFN2O
Molecular Weight457.03 g/mol
Exact Mass456.23
IUPAC Name(2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
SMILESCN1CCN(CC2CCCC/C(=C/c3ccc(F)cc3)C2(O)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H34ClFN2O/c1-30-14-16-31(17-15-30)20-24-5-3-2-4-23(18-21-8-12-26(29)13-9-21)27(24,32)19-22-6-10-25(28)11-7-22/h6-13,18,24,32H,2-5,14-17,19-20H2,1H3/b23-18-
InChIKeyJQYZGZSPQLFWIK-NKFKGCMQSA-N
XLogP5.27
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.03
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The IUPAC name of (2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol (CID 22642935) is (2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol.
What is the SMILES notation for (2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The canonical SMILES for (2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol is CN1CCN(CC2CCCC/C(=C/c3ccc(F)cc3)C2(O)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The InChIKey is JQYZGZSPQLFWIK-NKFKGCMQSA-N. The full InChI is InChI=1S/C27H34ClFN2O/c1-30-14-16-31(17-15-30)20-24-5-3-2-4-23(18-21-8-12-26(29)13-9-21)27(24,32)19-22-6-10-25(28)11-7-22/h6-13,18,24,32H,2-5,14-17,19-20H2,1H3/b23-18-.
What are the key properties of (2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
(2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol has a molecular weight of 457.03 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1-[(4-chlorophenyl)methyl]-2-[(4-fluorophenyl)methylidene]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol is sourced from PubChem (CID 22642935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).