1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

C37H39F3N2S — CID 13076182

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCC(C)c1ccc2c(c1)C(N1CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C37H39F3N2S/c1-25(2)28-10-16-36-34(22-28)35(23-29-9-15-32(40)24-37(29)43-36)42-20-18-41(19-21-42)17-3-4-33(26-5-11-30(38)12-6-26)27-7-13-31(39)14-8-27/h5-16,22,24-25,33,35H,3-4,17-21,23H2,1-2H3
InChIKeyBHZDOWJCHWZUHW-UHFFFAOYSA-N
MW600.79 g/mol
LogP9.21
Rot. Bonds8

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine

1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 13076182) has the molecular formula C37H39F3N2S and a molecular weight of 600.79 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID13076182
Molecular FormulaC37H39F3N2S
Molecular Weight600.79 g/mol
Exact Mass600.28
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESCC(C)c1ccc2c(c1)C(N1CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2
InChIInChI=1S/C37H39F3N2S/c1-25(2)28-10-16-36-34(22-28)35(23-29-9-15-32(40)24-37(29)43-36)42-20-18-41(19-21-42)17-3-4-33(26-5-11-30(38)12-6-26)27-7-13-31(39)14-8-27/h5-16,22,24-25,33,35H,3-4,17-21,23H2,1-2H3
InChIKeyBHZDOWJCHWZUHW-UHFFFAOYSA-N
XLogP9.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.79
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 13076182) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is CC(C)c1ccc2c(c1)C(N1CCN(CCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)Cc1ccc(F)cc1S2.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is BHZDOWJCHWZUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N2S/c1-25(2)28-10-16-36-34(22-28)35(23-29-9-15-32(40)24-37(29)43-36)42-20-18-41(19-21-42)17-3-4-33(26-5-11-30(38)12-6-26)27-7-13-31(39)14-8-27/h5-16,22,24-25,33,35H,3-4,17-21,23H2,1-2H3.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
1-[4,4-bis(4-fluorophenyl)butyl]-4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 600.79 g/mol, XLogP of 9.21, 8 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-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 13076182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).