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

C27H25ClN2O6S — CID 131728449

IUPACmethyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(N3CCN(Cc4ccccc4)CC3=O)cc(Cl)c1O2
InChIInChI=1S/C27H25ClN2O6S/c1-17-10-19(27(32)35-2)12-23-25(17)36-26-20(16-37(23,33)34)11-21(13-22(26)28)30-9-8-29(15-24(30)31)14-18-6-4-3-5-7-18/h3-7,10-13H,8-9,14-16H2,1-2H3
InChIKeyPQFQYAYTGKTDRA-UHFFFAOYSA-N
MW541.03 g/mol
LogP4.36
Rot. Bonds4

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

methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (PubChem CID 131728449) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
PubChem CID131728449
Molecular FormulaC27H25ClN2O6S
Molecular Weight541.03 g/mol
Exact Mass540.11
IUPAC Namemethyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
SMILESCOC(=O)c1cc(C)c2c(c1)S(=O)(=O)Cc1cc(N3CCN(Cc4ccccc4)CC3=O)cc(Cl)c1O2
InChIInChI=1S/C27H25ClN2O6S/c1-17-10-19(27(32)35-2)12-23-25(17)36-26-20(16-37(23,33)34)11-21(13-22(26)28)30-9-8-29(15-24(30)31)14-18-6-4-3-5-7-18/h3-7,10-13H,8-9,14-16H2,1-2H3
InChIKeyPQFQYAYTGKTDRA-UHFFFAOYSA-N
XLogP4.36
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.03
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

methyl 8-[(benzylamino)methyl]-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728519
methyl 10-chloro-8-(diethylaminomethyl)-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728516
methyl 10-chloro-1-methyl-8-(2-morpholin-4-ylethylamino)-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728454
methyl 10-chloro-8-[ethyl(2-piperidin-1-ylethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728473
sodium 10-chloro-8-formamido-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 23692980
methyl 10-chloro-1-methyl-5,5-dioxo-6,11-dihydrobenzo[c][1,5]benzothiazepine-3-carboxylate
CID 131728532
4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
CID 124754176
4-benzyl-1-(2,4-dimethylphenyl)piperazin-2-one
CID 6487972
4-[[3-(2-aminoethyl)phenyl]methyl]-1-(3,5-dimethylphenyl)piperazin-2-one
CID 56913986
methyl 3-amino-6-benzyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-2-carboxylate
CID 126455402
methyl 3-benzyl-1-methyl-5-oxo-2,4-dihydro-1,3-benzodiazepine-8-carboxylate
CID 51039494
8-amino-N-(diaminomethylidene)-1,10-dimethyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxamide
CID 11545260

Frequently Asked Questions

What is the IUPAC name of methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The IUPAC name of methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate (CID 131728449) is methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate.
What is the SMILES notation for methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The canonical SMILES for methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-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(Cc4ccccc4)CC3=O)cc(Cl)c1O2.
What is the InChIKey of methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
The InChIKey is PQFQYAYTGKTDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-17-10-19(27(32)35-2)12-23-25(17)36-26-20(16-37(23,33)34)11-21(13-22(26)28)30-9-8-29(15-24(30)31)14-18-6-4-3-5-7-18/h3-7,10-13H,8-9,14-16H2,1-2H3.
What are the key properties of methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate?
methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-(4-benzyl-2-oxopiperazin-1-yl)-10-chloro-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate is sourced from PubChem (CID 131728449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).