methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride

C23H24Cl2N2O6S — CID 11504647

IUPACmethyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(N3CCN(C4CC4)CC3=O)cc(Cl)c1O2.Cl
InChIInChI=1S/C23H23ClN2O6S.ClH/c1-13-7-14(23(28)31-2)9-19-21(13)32-22-15(12-33(19,29)30)8-17(10-18(22)24)26-6-5-25(11-20(26)27)16-3-4-16;/h7-10,16H,3-6,11-12H2,1-2H3;1H
InChIKeyVBDAHUAMWFUQNV-UHFFFAOYSA-N
MW527.43 g/mol
LogP3.75
Rot. Bonds3

About methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride

methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride (PubChem CID 11504647) has the molecular formula C23H24Cl2N2O6S and a molecular weight of 527.43 g/mol. Its IUPAC name is methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride
PubChem CID11504647
Molecular FormulaC23H24Cl2N2O6S
Molecular Weight527.43 g/mol
Exact Mass526.07
IUPAC Namemethyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(N3CCN(C4CC4)CC3=O)cc(Cl)c1O2.Cl
InChIInChI=1S/C23H23ClN2O6S.ClH/c1-13-7-14(23(28)31-2)9-19-21(13)32-22-15(12-33(19,29)30)8-17(10-18(22)24)26-6-5-25(11-20(26)27)16-3-4-16;/h7-10,16H,3-6,11-12H2,1-2H3;1H
InChIKeyVBDAHUAMWFUQNV-UHFFFAOYSA-N
XLogP3.75
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride (CID 11504647) is methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride is COC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(N3CCN(C4CC4)CC3=O)cc(Cl)c1O2.Cl.
What is the InChIKey of methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride?
The InChIKey is VBDAHUAMWFUQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6S.ClH/c1-13-7-14(23(28)31-2)9-19-21(13)32-22-15(12-33(19,29)30)8-17(10-18(22)24)26-6-5-25(11-20(26)27)16-3-4-16;/h7-10,16H,3-6,11-12H2,1-2H3;1H.
What are the key properties of methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride?
methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride has a molecular weight of 527.43 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate;hydrochloride is sourced from PubChem (CID 11504647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).