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

C23H18Cl2N2OS — CID 4057227

IUPAC6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2cccs2)C=C2Nc3ccccc3NC(c3ccc(Cl)cc3Cl)C12
InChIInChI=1S/C23H18Cl2N2OS/c24-14-7-8-15(16(25)12-14)23-22-19(26-17-4-1-2-5-18(17)27-23)10-13(11-20(22)28)21-6-3-9-29-21/h1-10,12-13,22-23,26-27H,11H2
InChIKeyFJWSIPFHNLJCLN-UHFFFAOYSA-N
MW441.38 g/mol
LogP6.89
Rot. Bonds2

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

6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4057227) has the molecular formula C23H18Cl2N2OS and a molecular weight of 441.38 g/mol. Its IUPAC name is 6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID4057227
Molecular FormulaC23H18Cl2N2OS
Molecular Weight441.38 g/mol
Exact Mass440.05
IUPAC Name6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2cccs2)C=C2Nc3ccccc3NC(c3ccc(Cl)cc3Cl)C12
InChIInChI=1S/C23H18Cl2N2OS/c24-14-7-8-15(16(25)12-14)23-22-19(26-17-4-1-2-5-18(17)27-23)10-13(11-20(22)28)21-6-3-9-29-21/h1-10,12-13,22-23,26-27H,11H2
InChIKeyFJWSIPFHNLJCLN-UHFFFAOYSA-N
XLogP6.89
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.38
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-fluorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5077915
6-(2-ethoxyphenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4751194
6-(6-chloro-1,3-benzodioxol-5-yl)-9-(4-chlorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4754203
9-(2-chlorophenyl)-6-(5-methylthiophen-2-yl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5222718
6-(2,5-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4233055
6-(furan-2-yl)-9-phenyl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5226553
6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4145021
6-(2,3-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4096432
9-(4-ethoxy-3-methoxyphenyl)-6-(2-fluorophenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4057223
9-(3,4-dimethoxyphenyl)-6-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4753199
6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4125351
9-(3,4-dimethoxyphenyl)-6-pyridin-1-ium-4-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 5235558

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4057227) is 6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2cccs2)C=C2Nc3ccccc3NC(c3ccc(Cl)cc3Cl)C12.
What is the InChIKey of 6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FJWSIPFHNLJCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2OS/c24-14-7-8-15(16(25)12-14)23-22-19(26-17-4-1-2-5-18(17)27-23)10-13(11-20(22)28)21-6-3-9-29-21/h1-10,12-13,22-23,26-27H,11H2.
What are the key properties of 6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 441.38 g/mol, XLogP of 6.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dichlorophenyl)-9-thiophen-2-yl-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4057227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).