6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C26H22Cl2N2O2 — CID 17062250

IUPAC6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C26H22Cl2N2O2/c1-32-17-7-4-6-15(12-17)16-13-22-25(23(31)14-16)26(24-18(27)8-5-9-19(24)28)30-21-11-3-2-10-20(21)29-22/h2-12,16,26,29-30H,13-14H2,1H3
InChIKeyREUXEJDCBSHTOL-UHFFFAOYSA-N
MW465.38 g/mol
LogP6.98
Rot. Bonds3

About 6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17062250) has the molecular formula C26H22Cl2N2O2 and a molecular weight of 465.38 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17062250
Molecular FormulaC26H22Cl2N2O2
Molecular Weight465.38 g/mol
Exact Mass464.11
IUPAC Name6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2c(Cl)cccc2Cl)c1
InChIInChI=1S/C26H22Cl2N2O2/c1-32-17-7-4-6-15(12-17)16-13-22-25(23(31)14-16)26(24-18(27)8-5-9-19(24)28)30-21-11-3-2-10-20(21)29-22/h2-12,16,26,29-30H,13-14H2,1H3
InChIKeyREUXEJDCBSHTOL-UHFFFAOYSA-N
XLogP6.98
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.38
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2919855
(6S,9R)-6-(3-methoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 983846
9-(3-methoxyphenyl)-6-naphthalen-1-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064722
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1089576
(6S,9R)-9-(4-fluorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1015305
(6R,9R)-6-(furan-2-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437687
9-(3-methoxyphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2936428
6-(4-butan-2-yloxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061465
9-[4-(dimethylamino)phenyl]-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062287
(6S,9S)-6-(1,3-benzodioxol-5-yl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1051061
9-(3-methoxyphenyl)-6-(4-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3662594
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

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17062250) is 6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2CC(=O)C3=C(C2)Nc2ccccc2NC3c2c(Cl)cccc2Cl)c1.
What is the InChIKey of 6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is REUXEJDCBSHTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N2O2/c1-32-17-7-4-6-15(12-17)16-13-22-25(23(31)14-16)26(24-18(27)8-5-9-19(24)28)30-21-11-3-2-10-20(21)29-22/h2-12,16,26,29-30H,13-14H2,1H3.
What are the key properties of 6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 465.38 g/mol, XLogP of 6.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17062250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).