1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C19H18ClFN2S — CID 3045477

IUPAC1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2=Cc3ccccc3Sc3cc(Cl)c(F)cc32)CC1
InChIInChI=1S/C19H18ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-12-15(20)16(21)11-14(17)19/h2-5,10-12H,6-9H2,1H3
InChIKeyVZYQAZQZCXHQLY-UHFFFAOYSA-N
MW360.89 g/mol
LogP4.69
Rot. Bonds1

About 1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 3045477) has the molecular formula C19H18ClFN2S and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID3045477
Molecular FormulaC19H18ClFN2S
Molecular Weight360.89 g/mol
Exact Mass360.09
IUPAC Name1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2=Cc3ccccc3Sc3cc(Cl)c(F)cc32)CC1
InChIInChI=1S/C19H18ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-12-15(20)16(21)11-14(17)19/h2-5,10-12H,6-9H2,1H3
InChIKeyVZYQAZQZCXHQLY-UHFFFAOYSA-N
XLogP4.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_ene_A(8)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(3-butylsulfanylbenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 50852049
1-(3-chloro-9-fluorobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine;methanesulfonic acid
CID 3041892
3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1]benzazepine
CID 129290618
1-benzo[b][1]benzothiepin-4-yl-4-methylpiperazine
CID 160810123
but-2-enedioic acid;1-(3-chlorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazine
CID 66694743
bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine
CID 6434358
(Z)-but-2-enedioic acid;3-[4-(3-methoxybenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol
CID 20840230
2-[7-chloro-10-(4-methylpiperazin-1-yl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]acetonitrile
CID 57126010
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673
[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-8-yl] trifluoromethanesulfonate
CID 10049758
1-(5-chloro-2-thiophen-2-ylphenyl)-4-methylpiperazine
CID 173148165
1-(8-chloro-4-phenyl-2,3-dihydro-1-benzoxepin-5-yl)-4-methylpiperazine
CID 91824384

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 3045477) is 1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CN1CCN(C2=Cc3ccccc3Sc3cc(Cl)c(F)cc32)CC1.
What is the InChIKey of 1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is VZYQAZQZCXHQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-12-15(20)16(21)11-14(17)19/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 360.89 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-fluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 3045477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).