7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C17H18BrN3O — CID 122635764

IUPAC7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCN1CC(=O)Nc2ccc(Br)cc2C1c1ccncc1
InChIInChI=1S/C17H18BrN3O/c1-2-9-21-11-16(22)20-15-4-3-13(18)10-14(15)17(21)12-5-7-19-8-6-12/h3-8,10,17H,2,9,11H2,1H3,(H,20,22)
InChIKeyIYSNCTAZKXGADA-UHFFFAOYSA-N
MW360.25 g/mol
LogP3.60
Rot. Bonds3

About 7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 122635764) has the molecular formula C17H18BrN3O and a molecular weight of 360.25 g/mol. Its IUPAC name is 7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID122635764
Molecular FormulaC17H18BrN3O
Molecular Weight360.25 g/mol
Exact Mass359.06
IUPAC Name7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCN1CC(=O)Nc2ccc(Br)cc2C1c1ccncc1
InChIInChI=1S/C17H18BrN3O/c1-2-9-21-11-16(22)20-15-4-3-13(18)10-14(15)17(21)12-5-7-19-8-6-12/h3-8,10,17H,2,9,11H2,1H3,(H,20,22)
InChIKeyIYSNCTAZKXGADA-UHFFFAOYSA-N
XLogP3.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.25
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 122635764) is 7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCCN1CC(=O)Nc2ccc(Br)cc2C1c1ccncc1.
What is the InChIKey of 7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is IYSNCTAZKXGADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O/c1-2-9-21-11-16(22)20-15-4-3-13(18)10-14(15)17(21)12-5-7-19-8-6-12/h3-8,10,17H,2,9,11H2,1H3,(H,20,22).
What are the key properties of 7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 360.25 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-propyl-5-pyridin-4-yl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 122635764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).