9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C18H12FN3O3S — CID 118373501

IUPAC9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cnco1)c1ccc2c(c1)NC(=O)c1ccc(F)cc1S2
InChIInChI=1S/C18H12FN3O3S/c19-11-2-3-13-16(6-11)26-15-4-1-10(5-14(15)22-18(13)24)17(23)21-8-12-7-20-9-25-12/h1-7,9H,8H2,(H,21,23)(H,22,24)
InChIKeyQLFPLOXLBIWVMM-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.46
Rot. Bonds3

About 9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 118373501) has the molecular formula C18H12FN3O3S and a molecular weight of 369.38 g/mol. Its IUPAC name is 9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound Name9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID118373501
Molecular FormulaC18H12FN3O3S
Molecular Weight369.38 g/mol
Exact Mass369.06
IUPAC Name9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESO=C(NCc1cnco1)c1ccc2c(c1)NC(=O)c1ccc(F)cc1S2
InChIInChI=1S/C18H12FN3O3S/c19-11-2-3-13-16(6-11)26-15-4-1-10(5-14(15)22-18(13)24)17(23)21-8-12-7-20-9-25-12/h1-7,9H,8H2,(H,21,23)(H,22,24)
InChIKeyQLFPLOXLBIWVMM-UHFFFAOYSA-N
XLogP3.46
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Related Compounds

7-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373215
7-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373218
10-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373230
10-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373329
2-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373331
8-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373406
8-fluoro-N-(1,3-oxazol-2-yl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373486
8-fluoro-N-[3-(1,3-oxazol-5-yl)phenyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373497
2-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373510
8-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373535
2,4-difluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373566
9-fluoro-N-[2-(1,3-oxazol-5-yl)ethyl]-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
CID 118373600

Frequently Asked Questions

What is the IUPAC name of 9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of 9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 118373501) is 9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for 9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for 9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cnco1)c1ccc2c(c1)NC(=O)c1ccc(F)cc1S2.
What is the InChIKey of 9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is QLFPLOXLBIWVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12FN3O3S/c19-11-2-3-13-16(6-11)26-15-4-1-10(5-14(15)22-18(13)24)17(23)21-8-12-7-20-9-25-12/h1-7,9H,8H2,(H,21,23)(H,22,24).
What are the key properties of 9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 369.38 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-N-(1,3-oxazol-5-ylmethyl)-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 118373501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).