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

C23H18BrFN2OS — CID 17063426

IUPAC6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2cccs2)CC2=C1C(c1ccc(F)c(Br)c1)Nc1ccccc1N2
InChIInChI=1S/C23H18BrFN2OS/c24-15-10-13(7-8-16(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
InChIKeySPDPFZFIKNANPT-UHFFFAOYSA-N
MW469.38 g/mol
LogP6.63
Rot. Bonds2

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

6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17063426) has the molecular formula C23H18BrFN2OS and a molecular weight of 469.38 g/mol. Its IUPAC name is 6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17063426
Molecular FormulaC23H18BrFN2OS
Molecular Weight469.38 g/mol
Exact Mass468.03
IUPAC Name6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2cccs2)CC2=C1C(c1ccc(F)c(Br)c1)Nc1ccccc1N2
InChIInChI=1S/C23H18BrFN2OS/c24-15-10-13(7-8-16(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
InChIKeySPDPFZFIKNANPT-UHFFFAOYSA-N
XLogP6.63
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.38
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073846
(6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039492
(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140509
(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510
(6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046159
(6S,9R)-6-(2-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046131
(6R,9S)-6-(4-hydroxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1094350
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140494
6-(3-bromo-4-fluorophenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061441
(6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044374
6-(4-bromo-2,5-dimethoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061786
6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3311556

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17063426) is 6-(3-bromo-4-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-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-bromo-4-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(F)c(Br)c1)Nc1ccccc1N2.
What is the InChIKey of 6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is SPDPFZFIKNANPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18BrFN2OS/c24-15-10-13(7-8-16(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-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 469.38 g/mol, XLogP of 6.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromo-4-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17063426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).