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

C19H20N2O — CID 21480468

IUPAC1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC(C)(C)N1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C19H20N2O/c1-19(2,3)21-16-12-8-7-11-15(16)18(20-13-17(21)22)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3
InChIKeyUNHCLFRBLVGYAD-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.67
Rot. Bonds1

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

1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 21480468) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID21480468
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC(C)(C)N1C(=O)CN=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C19H20N2O/c1-19(2,3)21-16-12-8-7-11-15(16)18(20-13-17(21)22)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3
InChIKeyUNHCLFRBLVGYAD-UHFFFAOYSA-N
XLogP3.67
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 21480468) is 1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one is CC(C)(C)N1C(=O)CN=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is UNHCLFRBLVGYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-19(2,3)21-16-12-8-7-11-15(16)18(20-13-17(21)22)14-9-5-4-6-10-14/h4-12H,13H2,1-3H3.
What are the key properties of 1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one?
1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 292.38 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 21480468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).