7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

C13H14N2O3 — CID 139015344

IUPAC7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC=CC(=O)N1CCC(=O)Nc2ccc(OC)cc21
InChIInChI=1S/C13H14N2O3/c1-3-13(17)15-7-6-12(16)14-10-5-4-9(18-2)8-11(10)15/h3-5,8H,1,6-7H2,2H3,(H,14,16)
InChIKeyHUDHGFNCPHDKFO-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.56
Rot. Bonds2

About 7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one

7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 139015344) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID139015344
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESC=CC(=O)N1CCC(=O)Nc2ccc(OC)cc21
InChIInChI=1S/C13H14N2O3/c1-3-13(17)15-7-6-12(16)14-10-5-4-9(18-2)8-11(10)15/h3-5,8H,1,6-7H2,2H3,(H,14,16)
InChIKeyHUDHGFNCPHDKFO-UHFFFAOYSA-N
XLogP1.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 139015344) is 7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is C=CC(=O)N1CCC(=O)Nc2ccc(OC)cc21.
What is the InChIKey of 7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is HUDHGFNCPHDKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-13(17)15-7-6-12(16)14-10-5-4-9(18-2)8-11(10)15/h3-5,8H,1,6-7H2,2H3,(H,14,16).
What are the key properties of 7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 246.27 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-5-prop-2-enoyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 139015344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).