2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol

C27H34F2N2O — CID 24942724

IUPAC2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
SMILESCN1CCN(CC2CCCCC(=Cc3ccccc3)C2(O)Cc2c(F)cccc2F)CC1
InChIInChI=1S/C27H34F2N2O/c1-30-14-16-31(17-15-30)20-23-11-6-5-10-22(18-21-8-3-2-4-9-21)27(23,32)19-24-25(28)12-7-13-26(24)29/h2-4,7-9,12-13,18,23,32H,5-6,10-11,14-17,19-20H2,1H3
InChIKeyAWTAXBCUMCKHTK-UHFFFAOYSA-N
MW440.58 g/mol
LogP4.76
Rot. Bonds5

About 2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol

2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol (PubChem CID 24942724) has the molecular formula C27H34F2N2O and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
PubChem CID24942724
Molecular FormulaC27H34F2N2O
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol
SMILESCN1CCN(CC2CCCCC(=Cc3ccccc3)C2(O)Cc2c(F)cccc2F)CC1
InChIInChI=1S/C27H34F2N2O/c1-30-14-16-31(17-15-30)20-23-11-6-5-10-22(18-21-8-3-2-4-9-21)27(23,32)19-24-25(28)12-7-13-26(24)29/h2-4,7-9,12-13,18,23,32H,5-6,10-11,14-17,19-20H2,1H3
InChIKeyAWTAXBCUMCKHTK-UHFFFAOYSA-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 2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The IUPAC name of 2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol (CID 24942724) is 2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol.
What is the SMILES notation for 2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The canonical SMILES for 2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol is CN1CCN(CC2CCCCC(=Cc3ccccc3)C2(O)Cc2c(F)cccc2F)CC1.
What is the InChIKey of 2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
The InChIKey is AWTAXBCUMCKHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N2O/c1-30-14-16-31(17-15-30)20-23-11-6-5-10-22(18-21-8-3-2-4-9-21)27(23,32)19-24-25(28)12-7-13-26(24)29/h2-4,7-9,12-13,18,23,32H,5-6,10-11,14-17,19-20H2,1H3.
What are the key properties of 2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol?
2-benzylidene-1-[(2,6-difluorophenyl)methyl]-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 2-benzylidene-1-[(2,6-difluorophenyl)methyl]-7-[(4-methylpiperazin-1-yl)methyl]cycloheptan-1-ol is sourced from PubChem (CID 24942724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).