3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one

C18H19N3O — CID 10589821

IUPAC3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
SMILESCC(C)N1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C18H19N3O/c1-12(2)21-15-11-7-6-10-14(15)16(20-17(19)18(21)22)13-8-4-3-5-9-13/h3-12,17H,19H2,1-2H3
InChIKeyKKKKZZBJYUIHES-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.56
Rot. Bonds2

About 3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one

3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one (PubChem CID 10589821) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
PubChem CID10589821
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one
SMILESCC(C)N1C(=O)C(N)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C18H19N3O/c1-12(2)21-15-11-7-6-10-14(15)16(20-17(19)18(21)22)13-8-4-3-5-9-13/h3-12,17H,19H2,1-2H3
InChIKeyKKKKZZBJYUIHES-UHFFFAOYSA-N
XLogP2.56
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one (CID 10589821) is 3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one is CC(C)N1C(=O)C(N)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
The InChIKey is KKKKZZBJYUIHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O/c1-12(2)21-15-11-7-6-10-14(15)16(20-17(19)18(21)22)13-8-4-3-5-9-13/h3-12,17H,19H2,1-2H3.
What are the key properties of 3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one?
3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one has a molecular weight of 293.37 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-phenyl-1-propan-2-yl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 10589821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).