1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one

C17H15N3O — CID 66486465

IUPAC1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one
SMILESC=CCN1C(=O)CC(c2ccncc2)=Nc2ccccc21
InChIInChI=1S/C17H15N3O/c1-2-11-20-16-6-4-3-5-14(16)19-15(12-17(20)21)13-7-9-18-10-8-13/h2-10H,1,11-12H2
InChIKeyNCKIJCAFRKKCMF-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.13
Rot. Bonds3

About 1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one

1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one (PubChem CID 66486465) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one
PubChem CID66486465
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one
SMILESC=CCN1C(=O)CC(c2ccncc2)=Nc2ccccc21
InChIInChI=1S/C17H15N3O/c1-2-11-20-16-6-4-3-5-14(16)19-15(12-17(20)21)13-7-9-18-10-8-13/h2-10H,1,11-12H2
InChIKeyNCKIJCAFRKKCMF-UHFFFAOYSA-N
XLogP3.13
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one?
The IUPAC name of 1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one (CID 66486465) is 1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one?
The canonical SMILES for 1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one is C=CCN1C(=O)CC(c2ccncc2)=Nc2ccccc21.
What is the InChIKey of 1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one?
The InChIKey is NCKIJCAFRKKCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-2-11-20-16-6-4-3-5-14(16)19-15(12-17(20)21)13-7-9-18-10-8-13/h2-10H,1,11-12H2.
What are the key properties of 1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one?
1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one has a molecular weight of 277.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-4-pyridin-4-yl-3H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 66486465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).