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

C25H19Cl2FN2O — CID 40822578

IUPAC(6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2c(F)cccc2Cl)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2
InChIInChI=1S/C25H19Cl2FN2O/c26-16-10-8-14(9-11-16)25-24-21(29-19-6-1-2-7-20(19)30-25)12-15(13-22(24)31)23-17(27)4-3-5-18(23)28/h1-11,15,25,29-30H,12-13H2/t15-,25-/m1/s1
InChIKeyREORVZHIQLLKGH-SGANQWHYSA-N
MW453.34 g/mol
LogP7.11
Rot. Bonds2

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

(6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 40822578) has the molecular formula C25H19Cl2FN2O and a molecular weight of 453.34 g/mol. Its IUPAC name is (6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID40822578
Molecular FormulaC25H19Cl2FN2O
Molecular Weight453.34 g/mol
Exact Mass452.09
IUPAC Name(6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@H](c2c(F)cccc2Cl)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2
InChIInChI=1S/C25H19Cl2FN2O/c26-16-10-8-14(9-11-16)25-24-21(29-19-6-1-2-7-20(19)30-25)12-15(13-22(24)31)23-17(27)4-3-5-18(23)28/h1-11,15,25,29-30H,12-13H2/t15-,25-/m1/s1
InChIKeyREORVZHIQLLKGH-SGANQWHYSA-N
XLogP7.11
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.34
LogP ≤ 57.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

9-(4-chlorophenyl)-6-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064533
(6S,9S)-9-(4-chlorophenyl)-6-(2-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088684
(6R,9S)-9-(4-chlorophenyl)-6-(4-methylsulfanylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088676
(6R,9S)-6-(2-chlorophenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088849
(6R,9R)-9-(4-chlorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1493187
(6S,9S)-9-(4-chlorophenyl)-6-(2,4-dichlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088899
6-(2-chloro-6-fluorophenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3681858
(6S,9R)-9-(4-chlorophenyl)-6-[4-(dimethylamino)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084355
(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-(4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1119580
9-(4-chlorophenyl)-6-(3-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061417
(6R,9R)-9-(2-fluorophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1011861

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 40822578) is (6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@H](c2c(F)cccc2Cl)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2.
What is the InChIKey of (6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is REORVZHIQLLKGH-SGANQWHYSA-N. The full InChI is InChI=1S/C25H19Cl2FN2O/c26-16-10-8-14(9-11-16)25-24-21(29-19-6-1-2-7-20(19)30-25)12-15(13-22(24)31)23-17(27)4-3-5-18(23)28/h1-11,15,25,29-30H,12-13H2/t15-,25-/m1/s1.
What are the key properties of (6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 453.34 g/mol, XLogP of 7.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-9-(2-chloro-6-fluorophenyl)-6-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 40822578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).