1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one

C14H18N2O2 — CID 702389

IUPAC1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC(=O)N1CCC(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-10(2)16-13-7-5-4-6-12(13)15(11(3)17)9-8-14(16)18/h4-7,10H,8-9H2,1-3H3
InChIKeyOUAHQRHHSGYRGL-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.18
Rot. Bonds1

About 1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one

1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 702389) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID702389
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCC(=O)N1CCC(=O)N(C(C)C)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-10(2)16-13-7-5-4-6-12(13)15(11(3)17)9-8-14(16)18/h4-7,10H,8-9H2,1-3H3
InChIKeyOUAHQRHHSGYRGL-UHFFFAOYSA-N
XLogP2.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one (CID 702389) is 1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one is CC(=O)N1CCC(=O)N(C(C)C)c2ccccc21.
What is the InChIKey of 1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is OUAHQRHHSGYRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(2)16-13-7-5-4-6-12(13)15(11(3)17)9-8-14(16)18/h4-7,10H,8-9H2,1-3H3.
What are the key properties of 1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one?
1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 702389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).