ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate

C23H29FN2O4S — CID 126713080

IUPACethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C23H29FN2O4S/c1-3-30-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)31(28,29)21-16-17(24)13-14-19(21)23/h7-8,10-11,13-14,16,23,25H,3-6,9,12,15H2,1-2H3
InChIKeyCBVMIUGBJYJFDD-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.16
Rot. Bonds9

About ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate

ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate (PubChem CID 126713080) has the molecular formula C23H29FN2O4S and a molecular weight of 448.56 g/mol. Its IUPAC name is ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
PubChem CID126713080
Molecular FormulaC23H29FN2O4S
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Nameethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(F)ccc21
InChIInChI=1S/C23H29FN2O4S/c1-3-30-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)31(28,29)21-16-17(24)13-14-19(21)23/h7-8,10-11,13-14,16,23,25H,3-6,9,12,15H2,1-2H3
InChIKeyCBVMIUGBJYJFDD-UHFFFAOYSA-N
XLogP4.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.16
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 ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?
The IUPAC name of ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate (CID 126713080) is ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate.
What is the SMILES notation for ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?
The canonical SMILES for ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate is CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)(=O)c2cc(F)ccc21.
What is the InChIKey of ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?
The InChIKey is CBVMIUGBJYJFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O4S/c1-3-30-22(27)12-6-4-5-9-15-25-23-18-10-7-8-11-20(18)26(2)31(28,29)21-16-17(24)13-14-19(21)23/h7-8,10-11,13-14,16,23,25H,3-6,9,12,15H2,1-2H3.
What are the key properties of ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate?
ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate has a molecular weight of 448.56 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(3-fluoro-6-methyl-5,5-dioxo-11H-benzo[c][2,1]benzothiazepin-11-yl)amino]heptanoate is sourced from PubChem (CID 126713080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).