1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

C34H32Cl2F2N2S — CID 4250456

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESFc1ccc(C(CCCN2CCN(C3Cc4ccc(Cl)cc4Sc4ccc(Cl)cc43)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H32Cl2F2N2S/c35-26-9-14-33-31(21-26)32(20-25-3-8-27(36)22-34(25)41-33)40-18-16-39(17-19-40)15-1-2-30(23-4-10-28(37)11-5-23)24-6-12-29(38)13-7-24/h3-14,21-22,30,32H,1-2,15-20H2
InChIKeyFQELBMMHBLKDDL-UHFFFAOYSA-N
MW609.61 g/mol
LogP9.25
Rot. Bonds7

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 4250456) has the molecular formula C34H32Cl2F2N2S and a molecular weight of 609.61 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID4250456
Molecular FormulaC34H32Cl2F2N2S
Molecular Weight609.61 g/mol
Exact Mass608.16
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESFc1ccc(C(CCCN2CCN(C3Cc4ccc(Cl)cc4Sc4ccc(Cl)cc43)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H32Cl2F2N2S/c35-26-9-14-33-31(21-26)32(20-25-3-8-27(36)22-34(25)41-33)40-18-16-39(17-19-40)15-1-2-30(23-4-10-28(37)11-5-23)24-6-12-29(38)13-7-24/h3-14,21-22,30,32H,1-2,15-20H2
InChIKeyFQELBMMHBLKDDL-UHFFFAOYSA-N
XLogP9.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 4250456) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is Fc1ccc(C(CCCN2CCN(C3Cc4ccc(Cl)cc4Sc4ccc(Cl)cc43)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is FQELBMMHBLKDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2F2N2S/c35-26-9-14-33-31(21-26)32(20-25-3-8-27(36)22-34(25)41-33)40-18-16-39(17-19-40)15-1-2-30(23-4-10-28(37)11-5-23)24-6-12-29(38)13-7-24/h3-14,21-22,30,32H,1-2,15-20H2.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 609.61 g/mol, XLogP of 9.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 4250456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).