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

C14H18N2O2 — CID 777856

IUPAC1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCCCN1C(=O)CCN(C(C)=O)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-3-9-16-13-7-5-4-6-12(13)15(11(2)17)10-8-14(16)18/h4-7H,3,8-10H2,1-2H3
InChIKeyMBBOFTYMXSDSIJ-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.19
Rot. Bonds2

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

1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 777856) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID777856
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCCCN1C(=O)CCN(C(C)=O)c2ccccc21
InChIInChI=1S/C14H18N2O2/c1-3-9-16-13-7-5-4-6-12(13)15(11(2)17)10-8-14(16)18/h4-7H,3,8-10H2,1-2H3
InChIKeyMBBOFTYMXSDSIJ-UHFFFAOYSA-N
XLogP2.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one (CID 777856) is 1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one is CCCN1C(=O)CCN(C(C)=O)c2ccccc21.
What is the InChIKey of 1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is MBBOFTYMXSDSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-9-16-13-7-5-4-6-12(13)15(11(2)17)10-8-14(16)18/h4-7H,3,8-10H2,1-2H3.
What are the key properties of 1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one?
1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 246.31 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-5-propyl-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 777856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).