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

C23H18ClFN2OS — CID 3158345

IUPAC6-(4-chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2cccs2)CC2=C1C(c1ccc(Cl)c(F)c1)Nc1ccccc1N2
InChIInChI=1S/C23H18ClFN2OS/c24-15-8-7-13(10-16(15)25)23-22-19(26-17-4-1-2-5-18(17)27-23)11-14(12-20(22)28)21-6-3-9-29-21/h1-10,14,23,26-27H,11-12H2
InChIKeyKVRURICHFJRLLN-UHFFFAOYSA-N
MW424.93 g/mol
LogP6.52
Rot. Bonds2

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

6-(4-chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 3158345) has the molecular formula C23H18ClFN2OS and a molecular weight of 424.93 g/mol. Its IUPAC name is 6-(4-chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(4-chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID3158345
Molecular FormulaC23H18ClFN2OS
Molecular Weight424.93 g/mol
Exact Mass424.08
IUPAC Name6-(4-chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2cccs2)CC2=C1C(c1ccc(Cl)c(F)c1)Nc1ccccc1N2
InChIInChI=1S/C23H18ClFN2OS/c24-15-8-7-13(10-16(15)25)23-22-19(26-17-4-1-2-5-18(17)27-23)11-14(12-20(22)28)21-6-3-9-29-21/h1-10,14,23,26-27H,11-12H2
InChIKeyKVRURICHFJRLLN-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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Related Compounds

(2-Amino-4-((4-(4-fluorophenyl)piperazin-1-yl)methyl)thiophen-3-yl)(4-chlorophenyl)methanone
CID 25068665
11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2897302
2,3,4,5,10,11-Hexahydro-3,3-dimethyl-11-(2-thienyl)-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841634
11-(3-fluorophenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2936592
11-(2-chloro-6-fluorophenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2926852
3-(2-Thienyl)-11-[3-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[B,E][1,4]diazepin-1-one
CID 3143560
[2-Amino-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25068771
[2-Amino-4-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25068825
[2-Amino-4-[[4-(2,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25068877
[2-Amino-4-[[4-(3,4-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25068938
[2-Amino-4-[[4-(2,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25068996
[2-Amino-4-[[4-(3,5-difluorophenyl)piperazin-1-yl]methyl]thiophen-3-yl]-(4-chlorophenyl)methanone
CID 25069055

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(4-chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 3158345) is 6-(4-chloro-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-(4-chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(4-chloro-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(c1ccc(Cl)c(F)c1)Nc1ccccc1N2.
What is the InChIKey of 6-(4-chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is KVRURICHFJRLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2OS/c24-15-8-7-13(10-16(15)25)23-22-19(26-17-4-1-2-5-18(17)27-23)11-14(12-20(22)28)21-6-3-9-29-21/h1-10,14,23,26-27H,11-12H2.
What are the key properties of 6-(4-chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(4-chloro-3-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-(4-chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3158345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).