6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C23H26N2O3 — CID 2867610

IUPAC6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1OC
InChIInChI=1S/C23H26N2O3/c1-23(2)12-17-20(18(26)13-23)21(25-16-10-6-5-9-15(16)24-17)14-8-7-11-19(27-3)22(14)28-4/h5-11,21,24-25H,12-13H2,1-4H3
InChIKeyBJPRJOUOTIAMCN-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.93
Rot. Bonds3

About 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2867610) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2867610
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1OC
InChIInChI=1S/C23H26N2O3/c1-23(2)12-17-20(18(26)13-23)21(25-16-10-6-5-9-15(16)24-17)14-8-7-11-19(27-3)22(14)28-4/h5-11,21,24-25H,12-13H2,1-4H3
InChIKeyBJPRJOUOTIAMCN-UHFFFAOYSA-N
XLogP4.93
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2867610) is 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1OC.
What is the InChIKey of 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BJPRJOUOTIAMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-23(2)12-17-20(18(26)13-23)21(25-16-10-6-5-9-15(16)24-17)14-8-7-11-19(27-3)22(14)28-4/h5-11,21,24-25H,12-13H2,1-4H3.
What are the key properties of 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 378.47 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dimethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2867610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).