1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine

C25H22ClF3N2S — CID 3060194

IUPAC1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine
SMILESFc1ccc(CN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1
InChIInChI=1S/C25H22ClF3N2S/c26-21-13-20-23(11-17-3-6-19(28)12-24(17)32-25(20)14-22(21)29)31-9-7-30(8-10-31)15-16-1-4-18(27)5-2-16/h1-6,12-14,23H,7-11,15H2
InChIKeyQEICQNRGBJIODO-UHFFFAOYSA-N
MW474.98 g/mol
LogP6.32
Rot. Bonds3

About 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine

1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine (PubChem CID 3060194) has the molecular formula C25H22ClF3N2S and a molecular weight of 474.98 g/mol. Its IUPAC name is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine
PubChem CID3060194
Molecular FormulaC25H22ClF3N2S
Molecular Weight474.98 g/mol
Exact Mass474.11
IUPAC Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine
SMILESFc1ccc(CN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1
InChIInChI=1S/C25H22ClF3N2S/c26-21-13-20-23(11-17-3-6-19(28)12-24(17)32-25(20)14-22(21)29)31-9-7-30(8-10-31)15-16-1-4-18(27)5-2-16/h1-6,12-14,23H,7-11,15H2
InChIKeyQEICQNRGBJIODO-UHFFFAOYSA-N
XLogP6.32
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.98
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine (CID 3060194) is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine is Fc1ccc(CN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)cc1.
What is the InChIKey of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine?
The InChIKey is QEICQNRGBJIODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2S/c26-21-13-20-23(11-17-3-6-19(28)12-24(17)32-25(20)14-22(21)29)31-9-7-30(8-10-31)15-16-1-4-18(27)5-2-16/h1-6,12-14,23H,7-11,15H2.
What are the key properties of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine?
1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine has a molecular weight of 474.98 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 3060194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).