2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide

C20H17FN4O4 — CID 3780639

IUPAC2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)C2C1
InChIInChI=1S/C20H17FN4O4/c21-14-4-2-1-3-12(14)11-5-6-15-13(9-11)19(28)25-8-7-24(20(29)17(22)26)10-16(25)18(27)23-15/h1-6,9,16H,7-8,10H2,(H2,22,26)(H,23,27)
InChIKeyUBZKUFBFIJSFKU-UHFFFAOYSA-N
MW396.38 g/mol
LogP0.58
Rot. Bonds1

About 2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide

2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide (PubChem CID 3780639) has the molecular formula C20H17FN4O4 and a molecular weight of 396.38 g/mol. Its IUPAC name is 2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
PubChem CID3780639
Molecular FormulaC20H17FN4O4
Molecular Weight396.38 g/mol
Exact Mass396.12
IUPAC Name2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
SMILESNC(=O)C(=O)N1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)C2C1
InChIInChI=1S/C20H17FN4O4/c21-14-4-2-1-3-12(14)11-5-6-15-13(9-11)19(28)25-8-7-24(20(29)17(22)26)10-16(25)18(27)23-15/h1-6,9,16H,7-8,10H2,(H2,22,26)(H,23,27)
InChIKeyUBZKUFBFIJSFKU-UHFFFAOYSA-N
XLogP0.58
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide?
The IUPAC name of 2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide (CID 3780639) is 2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide?
The canonical SMILES for 2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide is NC(=O)C(=O)N1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)C2C1.
What is the InChIKey of 2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide?
The InChIKey is UBZKUFBFIJSFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O4/c21-14-4-2-1-3-12(14)11-5-6-15-13(9-11)19(28)25-8-7-24(20(29)17(22)26)10-16(25)18(27)23-15/h1-6,9,16H,7-8,10H2,(H2,22,26)(H,23,27).
What are the key properties of 2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide?
2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide has a molecular weight of 396.38 g/mol, XLogP of 0.58, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(2-fluorophenyl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide is sourced from PubChem (CID 3780639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).