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

C18H16N4O5 — CID 25391052

IUPAC2-[(4aR)-9-(furan-2-yl)-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(-c4ccco4)ccc3NC(=O)[C@H]2C1
InChIInChI=1S/C18H16N4O5/c19-15(23)18(26)21-5-6-22-13(9-21)16(24)20-12-4-3-10(8-11(12)17(22)25)14-2-1-7-27-14/h1-4,7-8,13H,5-6,9H2,(H2,19,23)(H,20,24)/t13-/m1/s1
InChIKeyFPYXHUAIWBIOAX-CYBMUJFWSA-N
MW368.35 g/mol
LogP0.04
Rot. Bonds1

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

2-[(4aR)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide (PubChem CID 25391052) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-[(4aR)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[(4aR)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide
PubChem CID25391052
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name2-[(4aR)-9-(furan-2-yl)-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(-c4ccco4)ccc3NC(=O)[C@H]2C1
InChIInChI=1S/C18H16N4O5/c19-15(23)18(26)21-5-6-22-13(9-21)16(24)20-12-4-3-10(8-11(12)17(22)25)14-2-1-7-27-14/h1-4,7-8,13H,5-6,9H2,(H2,19,23)(H,20,24)/t13-/m1/s1
InChIKeyFPYXHUAIWBIOAX-CYBMUJFWSA-N
XLogP0.04
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(4aR)-9-(furan-2-yl)-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-[(4aR)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide (CID 25391052) is 2-[(4aR)-9-(furan-2-yl)-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-[(4aR)-9-(furan-2-yl)-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-[(4aR)-9-(furan-2-yl)-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(-c4ccco4)ccc3NC(=O)[C@H]2C1.
What is the InChIKey of 2-[(4aR)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide?
The InChIKey is FPYXHUAIWBIOAX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H16N4O5/c19-15(23)18(26)21-5-6-22-13(9-21)16(24)20-12-4-3-10(8-11(12)17(22)25)14-2-1-7-27-14/h1-4,7-8,13H,5-6,9H2,(H2,19,23)(H,20,24)/t13-/m1/s1.
What are the key properties of 2-[(4aR)-9-(furan-2-yl)-5,11-dioxo-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepin-3-yl]-2-oxoacetamide?
2-[(4aR)-9-(furan-2-yl)-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 368.35 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR)-9-(furan-2-yl)-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 25391052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).