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

C23H23ClN2O6S — CID 11504648

IUPACmethyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(N3CCN(C4CC4)CC3=O)cc(Cl)c1O2
InChIInChI=1S/C23H23ClN2O6S/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
InChIKeyTZIOJOBBABWKMK-UHFFFAOYSA-N
MW490.97 g/mol
LogP3.33
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

methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (PubChem CID 11504648) has the molecular formula C23H23ClN2O6S and a molecular weight of 490.97 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.

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
PubChem CID11504648
Molecular FormulaC23H23ClN2O6S
Molecular Weight490.97 g/mol
Exact Mass490.10
IUPAC Namemethyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(N3CCN(C4CC4)CC3=O)cc(Cl)c1O2
InChIInChI=1S/C23H23ClN2O6S/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
InChIKeyTZIOJOBBABWKMK-UHFFFAOYSA-N
XLogP3.33
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.97
LogP ≤ 53.33
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 with MolForge

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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?
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 (CID 11504648) is methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.
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?
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 is COC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(N3CCN(C4CC4)CC3=O)cc(Cl)c1O2.
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?
The InChIKey is TZIOJOBBABWKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6S/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.
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?
methyl 10-chloro-8-(4-cyclopropyl-2-oxopiperazin-1-yl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate has a molecular weight of 490.97 g/mol, XLogP of 3.33, 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 is sourced from PubChem (CID 11504648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).