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

C25H23ClF2N2S — CID 3060153

IUPAC1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine
SMILESFc1ccc(CN2CCN(C3Cc4ccc(F)cc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C25H23ClF2N2S/c26-19-4-8-24-22(14-19)23(13-18-3-7-21(28)15-25(18)31-24)30-11-9-29(10-12-30)16-17-1-5-20(27)6-2-17/h1-8,14-15,23H,9-13,16H2
InChIKeySEPNTYFXXLNJOD-UHFFFAOYSA-N
MW456.99 g/mol
LogP6.18
Rot. Bonds3

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

1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine (PubChem CID 3060153) has the molecular formula C25H23ClF2N2S and a molecular weight of 456.99 g/mol. Its IUPAC name is 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine
PubChem CID3060153
Molecular FormulaC25H23ClF2N2S
Molecular Weight456.99 g/mol
Exact Mass456.12
IUPAC Name1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine
SMILESFc1ccc(CN2CCN(C3Cc4ccc(F)cc4Sc4ccc(Cl)cc43)CC2)cc1
InChIInChI=1S/C25H23ClF2N2S/c26-19-4-8-24-22(14-19)23(13-18-3-7-21(28)15-25(18)31-24)30-11-9-29(10-12-30)16-17-1-5-20(27)6-2-17/h1-8,14-15,23H,9-13,16H2
InChIKeySEPNTYFXXLNJOD-UHFFFAOYSA-N
XLogP6.18
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.99
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine?
The IUPAC name of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine (CID 3060153) is 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine.
What is the SMILES notation for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine?
The canonical SMILES for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine is Fc1ccc(CN2CCN(C3Cc4ccc(F)cc4Sc4ccc(Cl)cc43)CC2)cc1.
What is the InChIKey of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine?
The InChIKey is SEPNTYFXXLNJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2S/c26-19-4-8-24-22(14-19)23(13-18-3-7-21(28)15-25(18)31-24)30-11-9-29(10-12-30)16-17-1-5-20(27)6-2-17/h1-8,14-15,23H,9-13,16H2.
What are the key properties of 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine?
1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine has a molecular weight of 456.99 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[(4-fluorophenyl)methyl]piperazine is sourced from PubChem (CID 3060153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).