2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide

C20H14FN3O2S — CID 53182511

IUPAC2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
SMILESCN1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccccc3F)ccc21
InChIInChI=1S/C20H14FN3O2S/c1-24-16-9-8-12(23-18(25)13-5-2-3-7-15(13)21)11-17(16)27-19-14(20(24)26)6-4-10-22-19/h2-11H,1H3,(H,23,25)
InChIKeyIAVBAXCBIQWIRK-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.21
Rot. Bonds2

About 2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide

2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide (PubChem CID 53182511) has the molecular formula C20H14FN3O2S and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
PubChem CID53182511
Molecular FormulaC20H14FN3O2S
Molecular Weight379.42 g/mol
Exact Mass379.08
IUPAC Name2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide
SMILESCN1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccccc3F)ccc21
InChIInChI=1S/C20H14FN3O2S/c1-24-16-9-8-12(23-18(25)13-5-2-3-7-15(13)21)11-17(16)27-19-14(20(24)26)6-4-10-22-19/h2-11H,1H3,(H,23,25)
InChIKeyIAVBAXCBIQWIRK-UHFFFAOYSA-N
XLogP4.21
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide?
The IUPAC name of 2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide (CID 53182511) is 2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide.
What is the SMILES notation for 2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide?
The canonical SMILES for 2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide is CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3ccccc3F)ccc21.
What is the InChIKey of 2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide?
The InChIKey is IAVBAXCBIQWIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S/c1-24-16-9-8-12(23-18(25)13-5-2-3-7-15(13)21)11-17(16)27-19-14(20(24)26)6-4-10-22-19/h2-11H,1H3,(H,23,25).
What are the key properties of 2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide?
2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide has a molecular weight of 379.42 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(6-methyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)benzamide is sourced from PubChem (CID 53182511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).