but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine

C23H24ClFN2O4S — CID 3055920

IUPACbut-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3cc(Cl)ccc3Sc3c(F)cccc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H20ClFN2S.C4H4O4/c1-22-7-9-23(10-8-22)17-12-13-11-14(20)5-6-18(13)24-19-15(17)3-2-4-16(19)21;5-3(6)1-2-4(7)8/h2-6,11,17H,7-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGZUWLOUWRXOFCM-UHFFFAOYSA-N
MW478.97 g/mol
LogP4.19
Rot. Bonds3

About but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine

but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine (PubChem CID 3055920) has the molecular formula C23H24ClFN2O4S and a molecular weight of 478.97 g/mol. Its IUPAC name is but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
PubChem CID3055920
Molecular FormulaC23H24ClFN2O4S
Molecular Weight478.97 g/mol
Exact Mass478.11
IUPAC Namebut-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3cc(Cl)ccc3Sc3c(F)cccc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C19H20ClFN2S.C4H4O4/c1-22-7-9-23(10-8-22)17-12-13-11-14(20)5-6-18(13)24-19-15(17)3-2-4-16(19)21;5-3(6)1-2-4(7)8/h2-6,11,17H,7-10,12H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyGZUWLOUWRXOFCM-UHFFFAOYSA-N
XLogP4.19
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 20840426
1-[(6S)-3-chloro-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-methylpiperazine
CID 1032666
bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
CID 6447422
1,4-bis(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 3055980
1-[(6S)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]-4-[(6R)-3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl]piperazine
CID 9499645
(Z)-but-2-enedioic acid;4-[2-[4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazin-1-yl]ethoxy]-4-oxobutanoic acid
CID 172885403
(Z)-but-2-enedioic acid;1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6436533
(E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 6446492
(Z)-but-2-enedioic acid;1-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-4-methylpiperazine;hydrate
CID 20840143
bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840583
bis((E)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6446722
(Z)-but-2-enedioic acid;1-(2,3-dimethoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;hydrate
CID 20840931

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
The IUPAC name of but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine (CID 3055920) is but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine.
What is the SMILES notation for but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
The canonical SMILES for but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine is CN1CCN(C2Cc3cc(Cl)ccc3Sc3c(F)cccc32)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
The InChIKey is GZUWLOUWRXOFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2S.C4H4O4/c1-22-7-9-23(10-8-22)17-12-13-11-14(20)5-6-18(13)24-19-15(17)3-2-4-16(19)21;5-3(6)1-2-4(7)8/h2-6,11,17H,7-10,12H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine?
but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine has a molecular weight of 478.97 g/mol, XLogP of 4.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-(3-chloro-10-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine is sourced from PubChem (CID 3055920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).