5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

C26H23FN2O3S — CID 3451889

IUPAC5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C26H23FN2O3S/c27-19-6-3-5-17(13-19)16-29-22-14-18(25(30)28-15-20-7-4-12-32-20)10-11-24(22)33-23-9-2-1-8-21(23)26(29)31/h1-3,5-6,8-11,13-14,20H,4,7,12,15-16H2,(H,28,30)
InChIKeyZGLJBFWWNUAFJX-UHFFFAOYSA-N
MW462.55 g/mol
LogP5.05
Rot. Bonds5

About 5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3451889) has the molecular formula C26H23FN2O3S and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID3451889
Molecular FormulaC26H23FN2O3S
Molecular Weight462.55 g/mol
Exact Mass462.14
IUPAC Name5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C26H23FN2O3S/c27-19-6-3-5-17(13-19)16-29-22-14-18(25(30)28-15-20-7-4-12-32-20)10-11-24(22)33-23-9-2-1-8-21(23)26(29)31/h1-3,5-6,8-11,13-14,20H,4,7,12,15-16H2,(H,28,30)
InChIKeyZGLJBFWWNUAFJX-UHFFFAOYSA-N
XLogP5.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-fluorophenyl)methyl]-N-(3-morpholin-4-ium-4-ylpropyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5080375
N-[(3-fluorophenyl)methyl]-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20886038
5-benzyl-N-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142419
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 55554837
3-[3-[(3-fluorophenyl)methyl]-2-oxo-1,3-diazinan-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 93040104
5-[(3-chlorophenyl)methyl]-N-(2-morpholin-4-ium-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5060425
1-benzyl-2-oxo-N-[[(2R)-oxolan-2-yl]methyl]-3H-indole-5-carboxamide
CID 95100034
N-benzyl-5-[(3-methoxyphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990744
4-[(Z)-[4-[(2-fluorophenyl)methyl]-3-oxo-1,4-benzothiazin-2-ylidene]methyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92657017
N-[2-(4-benzylpiperazin-1-yl)ethyl]-5-[(3-chlorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 46372230
9,10-dioxo-N-[[(2S)-oxolan-2-yl]methyl]anthracene-2-carboxamide
CID 42559548
N-cyclopentyl-6-oxo-5-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 15990837

Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide (CID 3451889) is 5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCC1CCCO1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is ZGLJBFWWNUAFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O3S/c27-19-6-3-5-17(13-19)16-29-22-14-18(25(30)28-15-20-7-4-12-32-20)10-11-24(22)33-23-9-2-1-8-21(23)26(29)31/h1-3,5-6,8-11,13-14,20H,4,7,12,15-16H2,(H,28,30).
What are the key properties of 5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-6-oxo-N-(oxolan-2-ylmethyl)benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3451889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).