3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride

C47H53Cl2F2N3O2 — CID 70420544

IUPAC3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride
SMILESCN1C(=O)C(Cc2ccccc2)(c2ccccc2OCCCCN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2ccccc21.Cl.Cl
InChIInChI=1S/C47H51F2N3O2.2ClH/c1-50-44-17-7-5-14-39(44)35-47(46(50)53,34-36-12-3-2-4-13-36)43-16-6-8-18-45(43)54-33-10-9-27-51-29-31-52(32-30-51)28-11-15-42(37-19-23-40(48)24-20-37)38-21-25-41(49)26-22-38;;/h2-8,12-14,16-26,42H,9-11,15,27-35H2,1H3;2*1H
InChIKeyGKKKWXPNINFSLL-UHFFFAOYSA-N
MW800.86 g/mol
LogP9.90
Rot. Bonds15

About 3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride

3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride (PubChem CID 70420544) has the molecular formula C47H53Cl2F2N3O2 and a molecular weight of 800.86 g/mol. Its IUPAC name is 3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride.

Molecular Properties

Compound Name3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride
PubChem CID70420544
Molecular FormulaC47H53Cl2F2N3O2
Molecular Weight800.86 g/mol
Exact Mass799.35
IUPAC Name3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride
SMILESCN1C(=O)C(Cc2ccccc2)(c2ccccc2OCCCCN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2ccccc21.Cl.Cl
InChIInChI=1S/C47H51F2N3O2.2ClH/c1-50-44-17-7-5-14-39(44)35-47(46(50)53,34-36-12-3-2-4-13-36)43-16-6-8-18-45(43)54-33-10-9-27-51-29-31-52(32-30-51)28-11-15-42(37-19-23-40(48)24-20-37)38-21-25-41(49)26-22-38;;/h2-8,12-14,16-26,42H,9-11,15,27-35H2,1H3;2*1H
InChIKeyGKKKWXPNINFSLL-UHFFFAOYSA-N
XLogP9.90
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.86
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride?
The IUPAC name of 3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride (CID 70420544) is 3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride.
What is the SMILES notation for 3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride?
The canonical SMILES for 3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride is CN1C(=O)C(Cc2ccccc2)(c2ccccc2OCCCCN2CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)Cc2ccccc21.Cl.Cl.
What is the InChIKey of 3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride?
The InChIKey is GKKKWXPNINFSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51F2N3O2.2ClH/c1-50-44-17-7-5-14-39(44)35-47(46(50)53,34-36-12-3-2-4-13-36)43-16-6-8-18-45(43)54-33-10-9-27-51-29-31-52(32-30-51)28-11-15-42(37-19-23-40(48)24-20-37)38-21-25-41(49)26-22-38;;/h2-8,12-14,16-26,42H,9-11,15,27-35H2,1H3;2*1H.
What are the key properties of 3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride?
3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride has a molecular weight of 800.86 g/mol, XLogP of 9.90, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-3-[2-[4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]butoxy]phenyl]-1-methyl-4H-quinolin-2-one;dihydrochloride is sourced from PubChem (CID 70420544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).