1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one

C16H20N2O2 — CID 175456248

IUPAC1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one
SMILESCC(C)CC1C(=O)N=CC(O)=CN1Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-12(2)8-15-16(20)17-9-14(19)11-18(15)10-13-6-4-3-5-7-13/h3-7,9,11-12,15,19H,8,10H2,1-2H3
InChIKeyOHEFMVXDMYLHPQ-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.91
Rot. Bonds4

About 1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one

1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one (PubChem CID 175456248) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one.

Molecular Properties

Compound Name1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one
PubChem CID175456248
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one
SMILESCC(C)CC1C(=O)N=CC(O)=CN1Cc1ccccc1
InChIInChI=1S/C16H20N2O2/c1-12(2)8-15-16(20)17-9-14(19)11-18(15)10-13-6-4-3-5-7-13/h3-7,9,11-12,15,19H,8,10H2,1-2H3
InChIKeyOHEFMVXDMYLHPQ-UHFFFAOYSA-N
XLogP2.91
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one?
The IUPAC name of 1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one (CID 175456248) is 1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one.
What is the SMILES notation for 1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one?
The canonical SMILES for 1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one is CC(C)CC1C(=O)N=CC(O)=CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one?
The InChIKey is OHEFMVXDMYLHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-12(2)8-15-16(20)17-9-14(19)11-18(15)10-13-6-4-3-5-7-13/h3-7,9,11-12,15,19H,8,10H2,1-2H3.
What are the key properties of 1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one?
1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one has a molecular weight of 272.35 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-hydroxy-2-(2-methylpropyl)-2H-1,4-diazepin-3-one is sourced from PubChem (CID 175456248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).