1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one

C14H16N2O3 — CID 777852

IUPAC1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCCC(=O)N1C(=O)CCN(C(C)=O)c2ccccc21
InChIInChI=1S/C14H16N2O3/c1-3-13(18)16-12-7-5-4-6-11(12)15(10(2)17)9-8-14(16)19/h4-7H,3,8-9H2,1-2H3
InChIKeyKOKHLEWUYKYSKR-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.71
Rot. Bonds1

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

1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 777852) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID777852
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCCC(=O)N1C(=O)CCN(C(C)=O)c2ccccc21
InChIInChI=1S/C14H16N2O3/c1-3-13(18)16-12-7-5-4-6-11(12)15(10(2)17)9-8-14(16)19/h4-7H,3,8-9H2,1-2H3
InChIKeyKOKHLEWUYKYSKR-UHFFFAOYSA-N
XLogP1.71
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one (CID 777852) is 1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one is CCC(=O)N1C(=O)CCN(C(C)=O)c2ccccc21.
What is the InChIKey of 1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is KOKHLEWUYKYSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-13(18)16-12-7-5-4-6-11(12)15(10(2)17)9-8-14(16)19/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one?
1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 260.29 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-propanoyl-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 777852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).