(E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane

C25H27ClN2O4S — CID 6445584

IUPAC(E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1CC2CCC(C1)N2C1Cc2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23ClN2S.C4H4O4/c1-23-12-16-7-8-17(13-23)24(16)19-10-14-4-2-3-5-20(14)25-21-9-6-15(22)11-18(19)21;5-3(6)1-2-4(7)8/h2-6,9,11,16-17,19H,7-8,10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGGNGZIPZXPAATB-WLHGVMLRSA-N
MW487.02 g/mol
LogP4.58
Rot. Bonds3

About (E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane

(E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane (PubChem CID 6445584) has the molecular formula C25H27ClN2O4S and a molecular weight of 487.02 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane
PubChem CID6445584
Molecular FormulaC25H27ClN2O4S
Molecular Weight487.02 g/mol
Exact Mass486.14
IUPAC Name(E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane
SMILESCN1CC2CCC(C1)N2C1Cc2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H23ClN2S.C4H4O4/c1-23-12-16-7-8-17(13-23)24(16)19-10-14-4-2-3-5-20(14)25-21-9-6-15(22)11-18(19)21;5-3(6)1-2-4(7)8/h2-6,9,11,16-17,19H,7-8,10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGGNGZIPZXPAATB-WLHGVMLRSA-N
XLogP4.58
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.02
LogP ≤ 54.58
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 (E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of (E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane (CID 6445584) is (E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for (E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for (E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane is CN1CC2CCC(C1)N2C1Cc2ccccc2Sc2ccc(Cl)cc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is GGNGZIPZXPAATB-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H23ClN2S.C4H4O4/c1-23-12-16-7-8-17(13-23)24(16)19-10-14-4-2-3-5-20(14)25-21-9-6-15(22)11-18(19)21;5-3(6)1-2-4(7)8/h2-6,9,11,16-17,19H,7-8,10,12-13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane?
(E)-but-2-enedioic acid;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 487.02 g/mol, XLogP of 4.58, 3 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;8-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-3-methyl-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 6445584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).