5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C13H18N2O — CID 21029392

IUPAC5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)(C)N1CCC(=O)Nc2ccccc21
InChIInChI=1S/C13H18N2O/c1-13(2,3)15-9-8-12(16)14-10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3,(H,14,16)
InChIKeyOPYXLZPEQMYUFP-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.63
Rot. Bonds

About 5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 21029392) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID21029392
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC(C)(C)N1CCC(=O)Nc2ccccc21
InChIInChI=1S/C13H18N2O/c1-13(2,3)15-9-8-12(16)14-10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3,(H,14,16)
InChIKeyOPYXLZPEQMYUFP-UHFFFAOYSA-N
XLogP2.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 21029392) is 5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC(C)(C)N1CCC(=O)Nc2ccccc21.
What is the InChIKey of 5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is OPYXLZPEQMYUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-13(2,3)15-9-8-12(16)14-10-6-4-5-7-11(10)15/h4-7H,8-9H2,1-3H3,(H,14,16).
What are the key properties of 5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 218.30 g/mol, XLogP of 2.63, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 21029392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).