1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one

C18H18N2O — CID 5308705

IUPAC1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one
SMILESCC1=Nc2ccc(C)cc2N(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C18H18N2O/c1-13-8-9-16-17(10-13)20(18(21)11-14(2)19-16)12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyKUQWFPDSBDBWKK-UHFFFAOYSA-N
MW278.36 g/mol
LogP4.02
Rot. Bonds2

About 1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one

1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one (PubChem CID 5308705) has the molecular formula C18H18N2O and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one
PubChem CID5308705
Molecular FormulaC18H18N2O
Molecular Weight278.36 g/mol
Exact Mass278.14
IUPAC Name1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one
SMILESCC1=Nc2ccc(C)cc2N(Cc2ccccc2)C(=O)C1
InChIInChI=1S/C18H18N2O/c1-13-8-9-16-17(10-13)20(18(21)11-14(2)19-16)12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3
InChIKeyKUQWFPDSBDBWKK-UHFFFAOYSA-N
XLogP4.02
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one (CID 5308705) is 1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one is CC1=Nc2ccc(C)cc2N(Cc2ccccc2)C(=O)C1.
What is the InChIKey of 1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one?
The InChIKey is KUQWFPDSBDBWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O/c1-13-8-9-16-17(10-13)20(18(21)11-14(2)19-16)12-15-6-4-3-5-7-15/h3-10H,11-12H2,1-2H3.
What are the key properties of 1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one?
1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one has a molecular weight of 278.36 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4,8-dimethyl-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 5308705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).