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

C28H20F2N2O3S — CID 20860952

IUPACN,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C28H20F2N2O3S/c29-21-10-5-18(6-11-21)16-31-27(33)20-9-14-26-24(15-20)32(17-19-7-12-22(30)13-8-19)28(34)23-3-1-2-4-25(23)36(26)35/h1-15H,16-17H2,(H,31,33)
InChIKeyFDHIXSQKVVQNQL-UHFFFAOYSA-N
MW502.54 g/mol
LogP5.22
Rot. Bonds5

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

N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 20860952) has the molecular formula C28H20F2N2O3S and a molecular weight of 502.54 g/mol. Its IUPAC name is N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID20860952
Molecular FormulaC28H20F2N2O3S
Molecular Weight502.54 g/mol
Exact Mass502.12
IUPAC NameN,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O
InChIInChI=1S/C28H20F2N2O3S/c29-21-10-5-18(6-11-21)16-31-27(33)20-9-14-26-24(15-20)32(17-19-7-12-22(30)13-8-19)28(34)23-3-1-2-4-25(23)36(26)35/h1-15H,16-17H2,(H,31,33)
InChIKeyFDHIXSQKVVQNQL-UHFFFAOYSA-N
XLogP5.22
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(11R)-N,5-bis[(4-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 98208023
(11R)-N-[(2-chlorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662972
(11R)-5-[(4-fluorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662997
(11S)-5-[(4-fluorophenyl)methyl]-N-[2-(4-methylphenyl)ethyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92662990
(11S)-N-benzyl-5-[(3-chlorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697142
N-[2-(N-ethylanilino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860968
(11R)-N-[2-(dipropylamino)ethyl]-5-[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663019
5-[(4-chlorophenyl)methyl]-6,11-dioxo-N-(pyridin-3-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20860871
(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
(11S)-5-benzyl-N-(furan-2-ylmethyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663103
(11R)-5-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92697258

Frequently Asked Questions

What is the IUPAC name of N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 20860952) is N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccc(F)cc1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1S2=O.
What is the InChIKey of N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is FDHIXSQKVVQNQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N2O3S/c29-21-10-5-18(6-11-21)16-31-27(33)20-9-14-26-24(15-20)32(17-19-7-12-22(30)13-8-19)28(34)23-3-1-2-4-25(23)36(26)35/h1-15H,16-17H2,(H,31,33).
What are the key properties of N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide?
N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 502.54 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-bis[(4-fluorophenyl)methyl]-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 20860952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).