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

C24H31FN2O3S — CID 142431702

IUPACethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)c2cc(C)c(F)cc21
InChIInChI=1S/C24H31FN2O3S/c1-4-30-23(28)13-7-5-6-10-14-26-24-18-11-8-9-12-21(18)27(3)31(29)22-15-17(2)20(25)16-19(22)24/h8-9,11-12,15-16,24,26H,4-7,10,13-14H2,1-3H3
InChIKeyGHOSKTODBDFSIA-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.80
Rot. Bonds9

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

ethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate (PubChem CID 142431702) has the molecular formula C24H31FN2O3S and a molecular weight of 446.59 g/mol. Its IUPAC name is ethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate
PubChem CID142431702
Molecular FormulaC24H31FN2O3S
Molecular Weight446.59 g/mol
Exact Mass446.20
IUPAC Nameethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate
SMILESCCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)c2cc(C)c(F)cc21
InChIInChI=1S/C24H31FN2O3S/c1-4-30-23(28)13-7-5-6-10-14-26-24-18-11-8-9-12-21(18)27(3)31(29)22-15-17(2)20(25)16-19(22)24/h8-9,11-12,15-16,24,26H,4-7,10,13-14H2,1-3H3
InChIKeyGHOSKTODBDFSIA-UHFFFAOYSA-N
XLogP4.80
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
The IUPAC name of ethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate (CID 142431702) is ethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate.
What is the SMILES notation for ethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
The canonical SMILES for ethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate is CCOC(=O)CCCCCCNC1c2ccccc2N(C)S(=O)c2cc(C)c(F)cc21.
What is the InChIKey of ethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
The InChIKey is GHOSKTODBDFSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O3S/c1-4-30-23(28)13-7-5-6-10-14-26-24-18-11-8-9-12-21(18)27(3)31(29)22-15-17(2)20(25)16-19(22)24/h8-9,11-12,15-16,24,26H,4-7,10,13-14H2,1-3H3.
What are the key properties of ethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate?
ethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate has a molecular weight of 446.59 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-fluoro-3,6-dimethyl-5-oxo-11H-benzo[c][1,2]benzothiazepin-11-yl)amino]heptanoate is sourced from PubChem (CID 142431702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).