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

C38H36ClF3N2O4S — CID 20840792

IUPAC1-[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
SMILESFc1ccc(C(CCCN2CCN(C3Cc4ccc(F)cc4Sc4ccc(Cl)cc43)CC2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C34H32ClF3N2S.C4H4O4/c35-26-8-14-33-31(21-26)32(20-25-7-13-29(38)22-34(25)41-33)40-18-16-39(17-19-40)15-1-2-30(23-3-9-27(36)10-4-23)24-5-11-28(37)12-6-24;5-3(6)1-2-4(7)8/h3-14,21-22,30,32H,1-2,15-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQXFRURKKTMSLNP-BTJKTKAUSA-N
MW709.23 g/mol
LogP8.45
Rot. Bonds9

About 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

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 (PubChem CID 20840792) has the molecular formula C38H36ClF3N2O4S and a molecular weight of 709.23 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID20840792
Molecular FormulaC38H36ClF3N2O4S
Molecular Weight709.23 g/mol
Exact Mass708.20
IUPAC Name1-[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
SMILESFc1ccc(C(CCCN2CCN(C3Cc4ccc(F)cc4Sc4ccc(Cl)cc43)CC2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C34H32ClF3N2S.C4H4O4/c35-26-8-14-33-31(21-26)32(20-25-7-13-29(38)22-34(25)41-33)40-18-16-39(17-19-40)15-1-2-30(23-3-9-27(36)10-4-23)24-5-11-28(37)12-6-24;5-3(6)1-2-4(7)8/h3-14,21-22,30,32H,1-2,15-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQXFRURKKTMSLNP-BTJKTKAUSA-N
XLogP8.45
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.23
LogP ≤ 58.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1ccc(C(CCCN2CCN(C3Cc4ccc(F)cc4Sc4ccc(Cl)cc43)CC2)c2ccc(F)cc2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 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?
The InChIKey is QXFRURKKTMSLNP-BTJKTKAUSA-N. The full InChI is InChI=1S/C34H32ClF3N2S.C4H4O4/c35-26-8-14-33-31(21-26)32(20-25-7-13-29(38)22-34(25)41-33)40-18-16-39(17-19-40)15-1-2-30(23-3-9-27(36)10-4-23)24-5-11-28(37)12-6-24;5-3(6)1-2-4(7)8/h3-14,21-22,30,32H,1-2,15-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 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?
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 has a molecular weight of 709.23 g/mol, XLogP of 8.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20840792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).