1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

C20H18N2O2 — CID 58388830

IUPAC1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC(=O)/C=C/c1ccc2c(c1)N(C)C(=O)CN=C2c1ccccc1
InChIInChI=1S/C20H18N2O2/c1-14(23)8-9-15-10-11-17-18(12-15)22(2)19(24)13-21-20(17)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b9-8+
InChIKeyPEYOCGOJCVUPCG-CMDGGOBGSA-N
MW318.38 g/mol
LogP3.10
Rot. Bonds3

About 1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 58388830) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID58388830
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCC(=O)/C=C/c1ccc2c(c1)N(C)C(=O)CN=C2c1ccccc1
InChIInChI=1S/C20H18N2O2/c1-14(23)8-9-15-10-11-17-18(12-15)22(2)19(24)13-21-20(17)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b9-8+
InChIKeyPEYOCGOJCVUPCG-CMDGGOBGSA-N
XLogP3.10
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.10
H-Bond Donors ≤ 50
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 1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 58388830) is 1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is CC(=O)/C=C/c1ccc2c(c1)N(C)C(=O)CN=C2c1ccccc1.
What is the InChIKey of 1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is PEYOCGOJCVUPCG-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-14(23)8-9-15-10-11-17-18(12-15)22(2)19(24)13-21-20(17)16-6-4-3-5-7-16/h3-12H,13H2,1-2H3/b9-8+.
What are the key properties of 1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 318.38 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-[(E)-3-oxobut-1-enyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 58388830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).