N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide

C23H19FN2O3S — CID 57383398

IUPACN-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc21
InChIInChI=1S/C23H19FN2O3S/c1-2-26-19-14-17(25-22(27)13-15-7-9-16(24)10-8-15)11-12-21(19)30(29)20-6-4-3-5-18(20)23(26)28/h3-12,14H,2,13H2,1H3,(H,25,27)
InChIKeyJWRLEFGWNKDQRU-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.15
Rot. Bonds4

About N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide

N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide (PubChem CID 57383398) has the molecular formula C23H19FN2O3S and a molecular weight of 422.48 g/mol. Its IUPAC name is N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide
PubChem CID57383398
Molecular FormulaC23H19FN2O3S
Molecular Weight422.48 g/mol
Exact Mass422.11
IUPAC NameN-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide
SMILESCCN1C(=O)c2ccccc2S(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc21
InChIInChI=1S/C23H19FN2O3S/c1-2-26-19-14-17(25-22(27)13-15-7-9-16(24)10-8-15)11-12-21(19)30(29)20-6-4-3-5-18(20)23(26)28/h3-12,14H,2,13H2,1H3,(H,25,27)
InChIKeyJWRLEFGWNKDQRU-UHFFFAOYSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-3-[3-(4-fluorophenyl)-2-oxopropyl]-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 147882650
(11S)-5-ethyl-3-methyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 121432214
1-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)-3-[(4-fluorophenyl)methyl]urea
CID 22511630
2-(4-fluorophenyl)-N-(2-methyl-1,3-dioxoisoindol-5-yl)acetamide
CID 7597200
(11R)-3-tert-butyl-5-ethyl-11-oxobenzo[b][1,4]benzothiazepin-6-one
CID 121430482
(11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697258
(11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662972
(11S)-5-[(4-fluorophenyl)methyl]-N-[2-(4-methylphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662990
5-ethyl-N-[2-(4-methoxyphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383427
N-(5-ethyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)-2-(4-nitrophenyl)acetamide
CID 53095073
(11R)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98463651
(11S)-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98207912

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide (CID 57383398) is N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide is CCN1C(=O)c2ccccc2S(=O)c2ccc(NC(=O)Cc3ccc(F)cc3)cc21.
What is the InChIKey of N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide?
The InChIKey is JWRLEFGWNKDQRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O3S/c1-2-26-19-14-17(25-22(27)13-15-7-9-16(24)10-8-15)11-12-21(19)30(29)20-6-4-3-5-18(20)23(26)28/h3-12,14H,2,13H2,1H3,(H,25,27).
What are the key properties of N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide?
N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide has a molecular weight of 422.48 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepin-3-yl)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 57383398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).