1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C19H18F2N2S — CID 827263

IUPAC1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C19H18F2N2S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-12-16(21)15(20)11-14(17)19/h2-5,10-12H,6-9H2,1H3
InChIKeyCBOFLGIANBSBCN-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.17
Rot. Bonds1

About 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 827263) has the molecular formula C19H18F2N2S and a molecular weight of 344.43 g/mol. Its IUPAC name is 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID827263
Molecular FormulaC19H18F2N2S
Molecular Weight344.43 g/mol
Exact Mass344.12
IUPAC Name1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1
InChIInChI=1S/C19H18F2N2S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-12-16(21)15(20)11-14(17)19/h2-5,10-12H,6-9H2,1H3
InChIKeyCBOFLGIANBSBCN-UHFFFAOYSA-N
XLogP4.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.17
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

Piperazine, 1-(7,8-difluorodibenzo(b,f)thiepin-10-yl)-4-methyl-, monomethanesulfonate
CID 3045478
1-(10,11-Dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine
CID 107593
N'-[[2-(2-fluorophenyl)sulfanylphenyl]methyl]-N,N,N'-trimethylethane-1,2-diamine
CID 3071792
1-(10,11-Dihydrodibenzo[b,f]thiepin-10-yl)piperidine
CID 23723190
10-Piperazinodibenzo[b,f]thiepin
CID 5205424
Piperazine, 1-(10,11-dihydro-6-fluorodibenzo(b,f)thiepin-10-yl)-4-methyl-
CID 88315
Dehydrochlothepin
CID 211145
2-[(4-Methyl-1-piperazinyl)methyl]phenyl phenyl sulfide
CID 216726
1-Benzyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine;hydrochloride
CID 23723175
N,N,N'-trimethyl-N'-[(2-phenylsulfanylphenyl)methyl]ethane-1,2-diamine
CID 137641577
1-(3-Ethyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3054168
1-(3-Ethylsulfanyl-9-fluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 3054172

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 827263) is 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CN1CCN(C2=Cc3ccccc3Sc3cc(F)c(F)cc32)CC1.
What is the InChIKey of 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is CBOFLGIANBSBCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2S/c1-22-6-8-23(9-7-22)17-10-13-4-2-3-5-18(13)24-19-12-16(21)15(20)11-14(17)19/h2-5,10-12H,6-9H2,1H3.
What are the key properties of 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 344.43 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 827263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).