8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one

C17H20N2O — CID 5050471

IUPAC8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)NN=C(c1ccccc1)CC2
InChIInChI=1S/C17H20N2O/c1-17(2)10-15-13(16(20)11-17)8-9-14(18-19-15)12-6-4-3-5-7-12/h3-7,19H,8-11H2,1-2H3
InChIKeyORJKJQNBCOLCSQ-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.42
Rot. Bonds1

About 8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one

8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one (PubChem CID 5050471) has the molecular formula C17H20N2O and a molecular weight of 268.36 g/mol. Its IUPAC name is 8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one.

Molecular Properties

Compound Name8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one
PubChem CID5050471
Molecular FormulaC17H20N2O
Molecular Weight268.36 g/mol
Exact Mass268.16
IUPAC Name8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one
SMILESCC1(C)CC(=O)C2=C(C1)NN=C(c1ccccc1)CC2
InChIInChI=1S/C17H20N2O/c1-17(2)10-15-13(16(20)11-17)8-9-14(18-19-15)12-6-4-3-5-7-12/h3-7,19H,8-11H2,1-2H3
InChIKeyORJKJQNBCOLCSQ-UHFFFAOYSA-N
XLogP3.42
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one?
The IUPAC name of 8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one (CID 5050471) is 8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one.
What is the SMILES notation for 8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one?
The canonical SMILES for 8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one is CC1(C)CC(=O)C2=C(C1)NN=C(c1ccccc1)CC2.
What is the InChIKey of 8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one?
The InChIKey is ORJKJQNBCOLCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O/c1-17(2)10-15-13(16(20)11-17)8-9-14(18-19-15)12-6-4-3-5-7-12/h3-7,19H,8-11H2,1-2H3.
What are the key properties of 8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one?
8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one has a molecular weight of 268.36 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-3-phenyl-4,5,7,9-tetrahydro-1H-1,2-benzodiazepin-6-one is sourced from PubChem (CID 5050471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).