1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

C19H19ClF2N2S — CID 3045793

IUPAC1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3cc(F)c(Cl)cc32)CC1
InChIInChI=1S/C19H19ClF2N2S/c1-23-4-6-24(7-5-23)17-8-12-2-3-13(21)9-18(12)25-19-11-16(22)15(20)10-14(17)19/h2-3,9-11,17H,4-8H2,1H3
InChIKeyFAPGOSVHYQLFEO-UHFFFAOYSA-N
MW380.89 g/mol
LogP4.61
Rot. Bonds1

About 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (PubChem CID 3045793) has the molecular formula C19H19ClF2N2S and a molecular weight of 380.89 g/mol. Its IUPAC name is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.

Molecular Properties

Compound Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
PubChem CID3045793
Molecular FormulaC19H19ClF2N2S
Molecular Weight380.89 g/mol
Exact Mass380.09
IUPAC Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3cc(F)c(Cl)cc32)CC1
InChIInChI=1S/C19H19ClF2N2S/c1-23-4-6-24(7-5-23)17-8-12-2-3-13(21)9-18(12)25-19-11-16(22)15(20)10-14(17)19/h2-3,9-11,17H,4-8H2,1H3
InChIKeyFAPGOSVHYQLFEO-UHFFFAOYSA-N
XLogP4.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.89
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The IUPAC name of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine (CID 3045793) is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine.
What is the SMILES notation for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The canonical SMILES for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is CN1CCN(C2Cc3ccc(F)cc3Sc3cc(F)c(Cl)cc32)CC1.
What is the InChIKey of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
The InChIKey is FAPGOSVHYQLFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2S/c1-23-4-6-24(7-5-23)17-8-12-2-3-13(21)9-18(12)25-19-11-16(22)15(20)10-14(17)19/h2-3,9-11,17H,4-8H2,1H3.
What are the key properties of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine?
1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine has a molecular weight of 380.89 g/mol, XLogP of 4.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine is sourced from PubChem (CID 3045793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).