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

C23H18ClFN2OS — CID 2926852

IUPAC6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2cccs2)CC2=C1C(c1c(F)cccc1Cl)Nc1ccccc1N2
InChIInChI=1S/C23H18ClFN2OS/c24-14-5-3-6-15(25)21(14)23-22-18(26-16-7-1-2-8-17(16)27-23)11-13(12-19(22)28)20-9-4-10-29-20/h1-10,13,23,26-27H,11-12H2
InChIKeyFQIGHMANSQATEM-UHFFFAOYSA-N
MW424.93 g/mol
LogP6.52
Rot. Bonds2

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

6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2926852) has the molecular formula C23H18ClFN2OS and a molecular weight of 424.93 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2926852
Molecular FormulaC23H18ClFN2OS
Molecular Weight424.93 g/mol
Exact Mass424.08
IUPAC Name6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2cccs2)CC2=C1C(c1c(F)cccc1Cl)Nc1ccccc1N2
InChIInChI=1S/C23H18ClFN2OS/c24-14-5-3-6-15(25)21(14)23-22-18(26-16-7-1-2-8-17(16)27-23)11-13(12-19(22)28)20-9-4-10-29-20/h1-10,13,23,26-27H,11-12H2
InChIKeyFQIGHMANSQATEM-UHFFFAOYSA-N
XLogP6.52
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.93
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2926852) is 6-(2-chloro-6-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-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2cccs2)CC2=C1C(c1c(F)cccc1Cl)Nc1ccccc1N2.
What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FQIGHMANSQATEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2OS/c24-14-5-3-6-15(25)21(14)23-22-18(26-16-7-1-2-8-17(16)27-23)11-13(12-19(22)28)20-9-4-10-29-20/h1-10,13,23,26-27H,11-12H2.
What are the key properties of 6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 424.93 g/mol, XLogP of 6.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2926852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).