4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C17H24N2O2 — CID 82989503

IUPAC4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCC(CCC)C(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C17H24N2O2/c1-3-7-13(8-4-2)17(21)19-11-14-9-5-6-10-15(14)18-16(20)12-19/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,18,20)
InChIKeyYYHAWNQEHHYSBC-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.18
Rot. Bonds5

About 4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 82989503) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID82989503
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCC(CCC)C(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C17H24N2O2/c1-3-7-13(8-4-2)17(21)19-11-14-9-5-6-10-15(14)18-16(20)12-19/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,18,20)
InChIKeyYYHAWNQEHHYSBC-UHFFFAOYSA-N
XLogP3.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 82989503) is 4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCCC(CCC)C(=O)N1CC(=O)Nc2ccccc2C1.
What is the InChIKey of 4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is YYHAWNQEHHYSBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-3-7-13(8-4-2)17(21)19-11-14-9-5-6-10-15(14)18-16(20)12-19/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,18,20).
What are the key properties of 4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 288.39 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-propylpentanoyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 82989503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).