6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C23H19FN2OS — CID 2936592

IUPAC6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2cccs2)CC2=C1C(c1cccc(F)c1)Nc1ccccc1N2
InChIInChI=1S/C23H19FN2OS/c24-16-6-3-5-14(11-16)23-22-19(25-17-7-1-2-8-18(17)26-23)12-15(13-20(22)27)21-9-4-10-28-21/h1-11,15,23,25-26H,12-13H2
InChIKeyNPWLIISVSZVNHR-UHFFFAOYSA-N
MW390.48 g/mol
LogP5.87
Rot. Bonds2

About 6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2936592) has the molecular formula C23H19FN2OS and a molecular weight of 390.48 g/mol. Its IUPAC name is 6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2936592
Molecular FormulaC23H19FN2OS
Molecular Weight390.48 g/mol
Exact Mass390.12
IUPAC Name6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2cccs2)CC2=C1C(c1cccc(F)c1)Nc1ccccc1N2
InChIInChI=1S/C23H19FN2OS/c24-16-6-3-5-14(11-16)23-22-19(25-17-7-1-2-8-18(17)26-23)12-15(13-20(22)27)21-9-4-10-28-21/h1-11,15,23,25-26H,12-13H2
InChIKeyNPWLIISVSZVNHR-UHFFFAOYSA-N
XLogP5.87
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.48
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2936592) is 6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2cccs2)CC2=C1C(c1cccc(F)c1)Nc1ccccc1N2.
What is the InChIKey of 6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NPWLIISVSZVNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2OS/c24-16-6-3-5-14(11-16)23-22-19(25-17-7-1-2-8-18(17)26-23)12-15(13-20(22)27)21-9-4-10-28-21/h1-11,15,23,25-26H,12-13H2.
What are the key properties of 6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 390.48 g/mol, XLogP of 5.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2936592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).