N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C26H18FN3O3S — CID 166957498

IUPACN-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(O)c(F)c2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C26H18FN3O3S/c27-19-11-16(6-9-22(19)31)20-8-5-15(13-28-20)14-29-25(32)17-7-10-24-21(12-17)30-26(33)18-3-1-2-4-23(18)34-24/h1-13,31H,14H2,(H,29,32)(H,30,33)
InChIKeyTZTRQTGVCKXQJB-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.24
Rot. Bonds4

About N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 166957498) has the molecular formula C26H18FN3O3S and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID166957498
Molecular FormulaC26H18FN3O3S
Molecular Weight471.51 g/mol
Exact Mass471.11
IUPAC NameN-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1ccc(-c2ccc(O)c(F)c2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1S2
InChIInChI=1S/C26H18FN3O3S/c27-19-11-16(6-9-22(19)31)20-8-5-15(13-28-20)14-29-25(32)17-7-10-24-21(12-17)30-26(33)18-3-1-2-4-23(18)34-24/h1-13,31H,14H2,(H,29,32)(H,30,33)
InChIKeyTZTRQTGVCKXQJB-UHFFFAOYSA-N
XLogP5.24
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

N-[[6-(4-hydroxyphenyl)-3-pyridinyl]methyl]-6,11-dioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 163607024
N-(1,3-benzodioxol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4167770
N-[[2-(methylamino)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373322
N-[[2-(4-nitrophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719294
N-[[2-(4-cyano-2-fluorophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719923
N-[[2-[4-(2-hydroxybutoxy)phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277473
N-[[2-(4-cyanophenyl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;ethane
CID 145277615
N-[[2-[4-[3-(ethylamino)-2-methylpropoxy]phenyl]-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277635
N-(2-aminoethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide;formic acid
CID 53481939
ethane;N-[[3-[(4-methoxyphenyl)methyl]phenyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 145277824
N-[[2-(2-methoxypyrimidin-5-yl)-1,3-thiazol-5-yl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 126719349
6-oxo-N-propan-2-yl-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4289211

Frequently Asked Questions

What is the IUPAC name of N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 166957498) is N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1ccc(-c2ccc(O)c(F)c2)nc1)c1ccc2c(c1)NC(=O)c1ccccc1S2.
What is the InChIKey of N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is TZTRQTGVCKXQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN3O3S/c27-19-11-16(6-9-22(19)31)20-8-5-15(13-28-20)14-29-25(32)17-7-10-24-21(12-17)30-26(33)18-3-1-2-4-23(18)34-24/h1-13,31H,14H2,(H,29,32)(H,30,33).
What are the key properties of N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(3-fluoro-4-hydroxyphenyl)-3-pyridinyl]methyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 166957498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).