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

C25H31FN2O5S — CID 23723104

IUPAC(Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;hydrate
SMILESCC(C)c1ccc2c(c1)C(N1CCNCC1)Cc1ccc(F)cc1S2.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H25FN2S.C4H4O4.H2O/c1-14(2)15-4-6-20-18(11-15)19(24-9-7-23-8-10-24)12-16-3-5-17(22)13-21(16)25-20;5-3(6)1-2-4(7)8;/h3-6,11,13-14,19,23H,7-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyIAALPYWHQFAMDR-FJOGWHKWSA-N
MW490.60 g/mol
LogP3.49
Rot. Bonds4

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

(Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;hydrate (PubChem CID 23723104) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 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)piperazine;hydrate.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;hydrate
PubChem CID23723104
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Name(Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;hydrate
SMILESCC(C)c1ccc2c(c1)C(N1CCNCC1)Cc1ccc(F)cc1S2.O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C21H25FN2S.C4H4O4.H2O/c1-14(2)15-4-6-20-18(11-15)19(24-9-7-23-8-10-24)12-16-3-5-17(22)13-21(16)25-20;5-3(6)1-2-4(7)8;/h3-6,11,13-14,19,23H,7-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/b;2-1-;
InChIKeyIAALPYWHQFAMDR-FJOGWHKWSA-N
XLogP3.49
TPSA121.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.49
H-Bond Donors ≤ 53
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)piperazine;hydrate?
The IUPAC name of (Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;hydrate (CID 23723104) is (Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;hydrate.
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)piperazine;hydrate?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;hydrate is CC(C)c1ccc2c(c1)C(N1CCNCC1)Cc1ccc(F)cc1S2.O.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)piperazine;hydrate?
The InChIKey is IAALPYWHQFAMDR-FJOGWHKWSA-N. The full InChI is InChI=1S/C21H25FN2S.C4H4O4.H2O/c1-14(2)15-4-6-20-18(11-15)19(24-9-7-23-8-10-24)12-16-3-5-17(22)13-21(16)25-20;5-3(6)1-2-4(7)8;/h3-6,11,13-14,19,23H,7-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8);1H2/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)piperazine;hydrate?
(Z)-but-2-enedioic acid;1-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine;hydrate has a molecular weight of 490.60 g/mol, XLogP of 3.49, 4 rotatable bonds, 3 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)piperazine;hydrate is sourced from PubChem (CID 23723104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).