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

C23H27N3O — CID 139207906

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

6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 139207906) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 139207906
• Molecular Formula: C23H27N3O
• Molecular Weight: 361.49 g/mol
• Exact Mass: 361.22
• IUPAC Name: 6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: CN(C)c1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2
• InChI: InChI=1S/C23H27N3O/c1-23(2)13-18-21(20(27)14-23)22(15-9-5-8-12-19(15)26(3)4)25-17-11-7-6-10-16(17)24-18/h5-12,22,24-25H,13-14H2,1-4H3
• InChIKey: ZNYZJSOMSOFOIF-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 44.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.49
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 139207906) is 6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CN(C)c1ccccc1C1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2.

What is the InChIKey of 6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is ZNYZJSOMSOFOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-23(2)13-18-21(20(27)14-23)22(15-9-5-8-12-19(15)26(3)4)25-17-11-7-6-10-16(17)24-18/h5-12,22,24-25H,13-14H2,1-4H3.

What are the key properties of 6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?

6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 361.49 g/mol, XLogP of 4.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 139207906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).