methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate

C21H25FN2O4S — CID 142431675

IUPACmethyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate
SMILESCOC(=O)CCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)c(F)cc21
InChIInChI=1S/C21H25FN2O4S/c1-14-12-19-16(13-17(14)22)21(23-11-7-6-10-20(25)28-3)15-8-4-5-9-18(15)24(2)29(19,26)27/h4-5,8-9,12-13,21,23H,6-7,10-11H2,1-3H3
InChIKeySDXOANQDGOTDAX-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.29
Rot. Bonds6

About methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate

methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate (PubChem CID 142431675) has the molecular formula C21H25FN2O4S and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate
PubChem CID142431675
Molecular FormulaC21H25FN2O4S
Molecular Weight420.51 g/mol
Exact Mass420.15
IUPAC Namemethyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate
SMILESCOC(=O)CCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)c(F)cc21
InChIInChI=1S/C21H25FN2O4S/c1-14-12-19-16(13-17(14)22)21(23-11-7-6-10-20(25)28-3)15-8-4-5-9-18(15)24(2)29(19,26)27/h4-5,8-9,12-13,21,23H,6-7,10-11H2,1-3H3
InChIKeySDXOANQDGOTDAX-UHFFFAOYSA-N
XLogP3.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate?
The IUPAC name of methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate (CID 142431675) is methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate.
What is the SMILES notation for methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate?
The canonical SMILES for methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate is COC(=O)CCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(C)c(F)cc21.
What is the InChIKey of methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate?
The InChIKey is SDXOANQDGOTDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S/c1-14-12-19-16(13-17(14)22)21(23-11-7-6-10-20(25)28-3)15-8-4-5-9-18(15)24(2)29(19,26)27/h4-5,8-9,12-13,21,23H,6-7,10-11H2,1-3H3.
What are the key properties of methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate?
methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate has a molecular weight of 420.51 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-fluoro-3,6-dimethyl-5,5-dioxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]pentanoate is sourced from PubChem (CID 142431675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).