ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate

C20H19N3O4 — CID 14208220

IUPACethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(NC=O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C20H19N3O4/c1-2-27-17(25)12-23-16-11-7-6-10-15(16)18(14-8-4-3-5-9-14)22-19(20(23)26)21-13-24/h3-11,13,19H,2,12H2,1H3,(H,21,24)
InChIKeyPZJONTZFZOJDJJ-UHFFFAOYSA-N
MW365.39 g/mol
LogP1.51
Rot. Bonds6

About ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate

ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate (PubChem CID 14208220) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
PubChem CID14208220
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Nameethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate
SMILESCCOC(=O)CN1C(=O)C(NC=O)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C20H19N3O4/c1-2-27-17(25)12-23-16-11-7-6-10-15(16)18(14-8-4-3-5-9-14)22-19(20(23)26)21-13-24/h3-11,13,19H,2,12H2,1H3,(H,21,24)
InChIKeyPZJONTZFZOJDJJ-UHFFFAOYSA-N
XLogP1.51
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate?
The IUPAC name of ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate (CID 14208220) is ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate is CCOC(=O)CN1C(=O)C(NC=O)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate?
The InChIKey is PZJONTZFZOJDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-2-27-17(25)12-23-16-11-7-6-10-15(16)18(14-8-4-3-5-9-14)22-19(20(23)26)21-13-24/h3-11,13,19H,2,12H2,1H3,(H,21,24).
What are the key properties of ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate?
ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate has a molecular weight of 365.39 g/mol, XLogP of 1.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-formamido-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)acetate is sourced from PubChem (CID 14208220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).