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

C34H31ClF4N2S — CID 3060163

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESFc1ccc(C(CCCN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H31ClF4N2S/c35-30-20-29-32(18-24-7-12-27(38)19-33(24)42-34(29)21-31(30)39)41-16-14-40(15-17-41)13-1-2-28(22-3-8-25(36)9-4-22)23-5-10-26(37)11-6-23/h3-12,19-21,28,32H,1-2,13-18H2
InChIKeyBVGXOPYFUSODAF-UHFFFAOYSA-N
MW611.15 g/mol
LogP8.87
Rot. Bonds7

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

1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (PubChem CID 3060163) has the molecular formula C34H31ClF4N2S and a molecular weight of 611.15 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
PubChem CID3060163
Molecular FormulaC34H31ClF4N2S
Molecular Weight611.15 g/mol
Exact Mass610.18
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
SMILESFc1ccc(C(CCCN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H31ClF4N2S/c35-30-20-29-32(18-24-7-12-27(38)19-33(24)42-34(29)21-31(30)39)41-16-14-40(15-17-41)13-1-2-28(22-3-8-25(36)9-4-22)23-5-10-26(37)11-6-23/h3-12,19-21,28,32H,1-2,13-18H2
InChIKeyBVGXOPYFUSODAF-UHFFFAOYSA-N
XLogP8.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.15
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4,4-bis(4-fluorophenyl)butyl]-4-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
CID 4250456
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;(Z)-but-2-enedioic acid
CID 20840792
1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)sulfanylethyl]piperazine
CID 4171312
1-(2-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
CID 21449872
3-[4-(3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]propan-1-ol
CID 3041889
3-[4-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
CID 3042000
2-[4-[(5S)-3-bromo-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazin-1-yl]ethanol
CID 92968563
butanedioic acid;2-[4-(9-fluoro-3-methyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
CID 24842128
1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine
CID 1032666
9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepine-3-carbonitrile
CID 13076187
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-[2-(4-fluorophenyl)ethyl]piperazine;hydrochloride
CID 24842022
3-chloro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-9-ol;hydrate;dihydrochloride
CID 71405109

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine (CID 3060163) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is Fc1ccc(C(CCCN2CCN(C3Cc4ccc(F)cc4Sc4cc(F)c(Cl)cc43)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
The InChIKey is BVGXOPYFUSODAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClF4N2S/c35-30-20-29-32(18-24-7-12-27(38)19-33(24)42-34(29)21-31(30)39)41-16-14-40(15-17-41)13-1-2-28(22-3-8-25(36)9-4-22)23-5-10-26(37)11-6-23/h3-12,19-21,28,32H,1-2,13-18H2.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine?
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine has a molecular weight of 611.15 g/mol, XLogP of 8.87, 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-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine is sourced from PubChem (CID 3060163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).