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

C23H27N3O — CID 2887079

IUPAC6-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCN(C)c1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C23H27N3O/c1-23(2)13-19-21(20(27)14-23)22(15-9-11-16(12-10-15)26(3)4)25-18-8-6-5-7-17(18)24-19/h5-12,22,24-25H,13-14H2,1-4H3
InChIKeyFEJAOOZIOHPPQD-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.97
Rot. Bonds2

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

6-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 2887079) has the molecular formula C23H27N3O and a molecular weight of 361.49 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID2887079
Molecular FormulaC23H27N3O
Molecular Weight361.49 g/mol
Exact Mass361.22
IUPAC Name6-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCN(C)c1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C23H27N3O/c1-23(2)13-19-21(20(27)14-23)22(15-9-11-16(12-10-15)26(3)4)25-18-8-6-5-7-17(18)24-19/h5-12,22,24-25H,13-14H2,1-4H3
InChIKeyFEJAOOZIOHPPQD-UHFFFAOYSA-N
XLogP4.97
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 2887079) is 6-[4-(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-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CN(C)c1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is FEJAOOZIOHPPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O/c1-23(2)13-19-21(20(27)14-23)22(15-9-11-16(12-10-15)26(3)4)25-18-8-6-5-7-17(18)24-19/h5-12,22,24-25H,13-14H2,1-4H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
6-[4-(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-[4-(dimethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2887079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).