7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide

C28H23FN2O2S — CID 144921881

IUPAC7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide
SMILESNC=O.O=C1Nc2cc(CCc3ccc(-c4ccccc4)cc3)ccc2Sc2cccc(F)c21
InChIInChI=1S/C27H20FNOS.CH3NO/c28-22-7-4-8-25-26(22)27(30)29-23-17-19(13-16-24(23)31-25)10-9-18-11-14-21(15-12-18)20-5-2-1-3-6-20;2-1-3/h1-8,11-17H,9-10H2,(H,29,30);1H,(H2,2,3)
InChIKeyNCPMAPRKMJWLBU-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.10
Rot. Bonds4

About 7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide

7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide (PubChem CID 144921881) has the molecular formula C28H23FN2O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is 7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide.

Molecular Properties

Compound Name7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide
PubChem CID144921881
Molecular FormulaC28H23FN2O2S
Molecular Weight470.57 g/mol
Exact Mass470.15
IUPAC Name7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide
SMILESNC=O.O=C1Nc2cc(CCc3ccc(-c4ccccc4)cc3)ccc2Sc2cccc(F)c21
InChIInChI=1S/C27H20FNOS.CH3NO/c28-22-7-4-8-25-26(22)27(30)29-23-17-19(13-16-24(23)31-25)10-9-18-11-14-21(15-12-18)20-5-2-1-3-6-20;2-1-3/h1-8,11-17H,9-10H2,(H,29,30);1H,(H2,2,3)
InChIKeyNCPMAPRKMJWLBU-UHFFFAOYSA-N
XLogP6.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide?
The IUPAC name of 7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide (CID 144921881) is 7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide.
What is the SMILES notation for 7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide?
The canonical SMILES for 7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide is NC=O.O=C1Nc2cc(CCc3ccc(-c4ccccc4)cc3)ccc2Sc2cccc(F)c21.
What is the InChIKey of 7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide?
The InChIKey is NCPMAPRKMJWLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20FNOS.CH3NO/c28-22-7-4-8-25-26(22)27(30)29-23-17-19(13-16-24(23)31-25)10-9-18-11-14-21(15-12-18)20-5-2-1-3-6-20;2-1-3/h1-8,11-17H,9-10H2,(H,29,30);1H,(H2,2,3).
What are the key properties of 7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide?
7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide has a molecular weight of 470.57 g/mol, XLogP of 6.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[2-(4-phenylphenyl)ethyl]-5H-benzo[b][1,4]benzothiazepin-6-one;formamide is sourced from PubChem (CID 144921881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).