N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

C22H17FN2O3S — CID 57383433

IUPACN-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C22H17FN2O3S/c1-25-18-12-15(21(26)24-13-14-6-9-16(23)10-7-14)8-11-20(18)29(28)19-5-3-2-4-17(19)22(25)27/h2-12H,13H2,1H3,(H,24,26)
InChIKeyIXCAEUMWYVWNPC-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.51
Rot. Bonds3

About N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide

N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 57383433) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID57383433
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC NameN-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc21
InChIInChI=1S/C22H17FN2O3S/c1-25-18-12-15(21(26)24-13-14-6-9-16(23)10-7-14)8-11-20(18)29(28)19-5-3-2-4-17(19)22(25)27/h2-12H,13H2,1H3,(H,24,26)
InChIKeyIXCAEUMWYVWNPC-UHFFFAOYSA-N
XLogP3.51
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 57383433) is N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is CN1C(=O)c2ccccc2S(=O)c2ccc(C(=O)NCc3ccc(F)cc3)cc21.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is IXCAEUMWYVWNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-25-18-12-15(21(26)24-13-14-6-9-16(23)10-7-14)8-11-20(18)29(28)19-5-3-2-4-17(19)22(25)27/h2-12H,13H2,1H3,(H,24,26).
What are the key properties of N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 408.45 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 57383433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).