5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

C27H26FN3O3S — CID 3453057

IUPAC5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C27H26FN3O3S/c28-21-5-3-4-19(16-21)18-31-23-17-20(26(32)29-10-11-30-12-14-34-15-13-30)8-9-25(23)35-24-7-2-1-6-22(24)27(31)33/h1-9,16-17H,10-15,18H2,(H,29,32)
InChIKeyXZYAZKFQCIFSJF-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.20
Rot. Bonds6

About 5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide

5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 3453057) has the molecular formula C27H26FN3O3S and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID3453057
Molecular FormulaC27H26FN3O3S
Molecular Weight491.59 g/mol
Exact Mass491.17
IUPAC Name5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2
InChIInChI=1S/C27H26FN3O3S/c28-21-5-3-4-19(16-21)18-31-23-17-20(26(32)29-10-11-30-12-14-34-15-13-30)8-9-25(23)35-24-7-2-1-6-22(24)27(31)33/h1-9,16-17H,10-15,18H2,(H,29,32)
InChIKeyXZYAZKFQCIFSJF-UHFFFAOYSA-N
XLogP4.20
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 56639562
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CID 53362052
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
10-ethyl-N-(4-methylbenzyl)-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide 5-oxide
CID 16007816
10-ethyl-N~8~-(4-fluorobenzyl)-5,11-dioxo-10,11-dihydro-5H-5lambda~4~-dibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 16007820
5-ethyl-6,11-dioxo-N-(1-phenylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 20861041
5-ethyl-6,11-dioxo-N-[[4-(trifluoromethyl)phenyl]methyl]benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57377245
N-benzyl-5-ethyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383399
(11S)-5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383401
N-[3-(dimethylamino)propyl]-5-methyl-6,11-dioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383406
5-methyl-6,11-dioxo-N-(2-pyrrolidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 57383412
5-methyl-6,11-dioxo-N-(2-piperidin-1-ylethyl)benzo[b][1,4]benzothiazepine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide (CID 3453057) is 5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCCN1CCOCC1)c1ccc2c(c1)N(Cc1cccc(F)c1)C(=O)c1ccccc1S2.
What is the InChIKey of 5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is XZYAZKFQCIFSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3S/c28-21-5-3-4-19(16-21)18-31-23-17-20(26(32)29-10-11-30-12-14-34-15-13-30)8-9-25(23)35-24-7-2-1-6-22(24)27(31)33/h1-9,16-17H,10-15,18H2,(H,29,32).
What are the key properties of 5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide?
5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 491.59 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorophenyl)methyl]-N-(2-morpholin-4-ylethyl)-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 3453057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).