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

C26H31FN2O4S — CID 20840695

IUPAC(Z)-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-BTJKTKAUSA-N
MW486.61 g/mol
LogP4.66
Rot. Bonds4

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

(Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 20840695) has the molecular formula C26H31FN2O4S and a molecular weight of 486.61 g/mol. Its IUPAC name is (Z)-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(Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID20840695
Molecular FormulaC26H31FN2O4S
Molecular Weight486.61 g/mol
Exact Mass486.20
IUPAC Name(Z)-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-BTJKTKAUSA-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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Frequently Asked Questions

What is the IUPAC name of (Z)-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 (Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 20840695) is (Z)-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 (Z)-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 (Z)-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 (Z)-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-BTJKTKAUSA-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 (Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
(Z)-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 (Z)-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 20840695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).