(E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C26H31FN2O4S — CID 6447088

IUPAC(E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCC(C)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27FN2S.C4H4O4/c1-15(2)16-5-7-21-19(12-16)20(25-10-8-24(3)9-11-25)13-17-4-6-18(23)14-22(17)26-21;5-3(6)1-2-4(7)8/h4-7,12,14-15,20H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySBWUYQFUWGPNII-WLHGVMLRSA-N
MW486.61 g/mol
LogP4.66
Rot. Bonds4

About (E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

(E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 6447088) has the molecular formula C26H31FN2O4S and a molecular weight of 486.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID6447088
Molecular FormulaC26H31FN2O4S
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name(E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCC(C)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27FN2S.C4H4O4/c1-15(2)16-5-7-21-19(12-16)20(25-10-8-24(3)9-11-25)13-17-4-6-18(23)14-22(17)26-21;5-3(6)1-2-4(7)8/h4-7,12,14-15,20H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySBWUYQFUWGPNII-WLHGVMLRSA-N
XLogP4.66
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-Fluoro-10,11-dihydro-8-(1-methylethyl)dibenzo(b,f)thiepin-10-yl)-1-piperazineethanol
CID 115193
Methiothepin Maleate
CID 5358812
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
Vufb 10662
CID 6444380
Piperazine, 1-(10,11-dihydro-8-(ethylthio)-3-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, (Z)-2-butenedioate (1:1)
CID 6447091
1-(7-Fluorodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 9549651
1-Methyl-4-[7-(trifluoromethyl)-10,11-dihydrodibenzo[b,f]thiepin-10-yl]piperazine
CID 13247615
(Z)-but-2-enedioic acid;1-(9-fluoro-3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840310
1-(3-Fluoro-8-isopropyl-10,11-dihydrodibenzo[b,f]thiepin-10-yl)piperazine
CID 23723104
1-(8-Chloro-2-fluoro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-methylpiperazine
CID 23723132
(Z)-but-2-enedioic acid;12-methyl-2-thia-12-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaene
CID 13167704
Piperazine, 1-(10,11-dihydro-8-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)
CID 3034315

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 6447088) is (E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CC(C)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccc(F)cc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is SBWUYQFUWGPNII-WLHGVMLRSA-N. The full InChI is InChI=1S/C22H27FN2S.C4H4O4/c1-15(2)16-5-7-21-19(12-16)20(25-10-8-24(3)9-11-25)13-17-4-6-18(23)14-22(17)26-21;5-3(6)1-2-4(7)8/h4-7,12,14-15,20H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
(E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 486.61 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 6447088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).