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

C20H25ClF2N2O4S2 — CID 21152150

IUPAC1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3cc(F)c(Cl)cc32)CC1.CS(=O)(=O)O.O
InChIInChI=1S/C19H19ClF2N2S.CH4O3S.H2O/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;1-5(2,3)4;/h2-3,9-11,17H,4-8H2,1H3;1H3,(H,2,3,4);1H2
InChIKeyVXCUJMUNFLPCGD-UHFFFAOYSA-N
MW495.01 g/mol
LogP3.29
Rot. Bonds1

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

1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate (PubChem CID 21152150) has the molecular formula C20H25ClF2N2O4S2 and a molecular weight of 495.01 g/mol. Its IUPAC name is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate.

Molecular Properties

Compound Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
PubChem CID21152150
Molecular FormulaC20H25ClF2N2O4S2
Molecular Weight495.01 g/mol
Exact Mass494.09
IUPAC Name1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3cc(F)c(Cl)cc32)CC1.CS(=O)(=O)O.O
InChIInChI=1S/C19H19ClF2N2S.CH4O3S.H2O/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;1-5(2,3)4;/h2-3,9-11,17H,4-8H2,1H3;1H3,(H,2,3,4);1H2
InChIKeyVXCUJMUNFLPCGD-UHFFFAOYSA-N
XLogP3.29
TPSA92.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.01
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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;methanesulfonic acid;hydrate?
The IUPAC name of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate (CID 21152150) is 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate.
What is the SMILES notation for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate?
The canonical SMILES for 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate is CN1CCN(C2Cc3ccc(F)cc3Sc3cc(F)c(Cl)cc32)CC1.CS(=O)(=O)O.O.
What is the InChIKey of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate?
The InChIKey is VXCUJMUNFLPCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2S.CH4O3S.H2O/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;1-5(2,3)4;/h2-3,9-11,17H,4-8H2,1H3;1H3,(H,2,3,4);1H2.
What are the key properties of 1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate?
1-(3-chloro-2,9-difluoro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine;methanesulfonic acid;hydrate has a molecular weight of 495.01 g/mol, XLogP of 3.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 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;methanesulfonic acid;hydrate is sourced from PubChem (CID 21152150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).