N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide

C17H20N4O4 — CID 91790731

IUPACN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H20N4O4/c1-21(2)13-12(9-5-6-25-14(9)13)20-15(22)8-3-4-10-11(7-8)19-17(24)16(23)18-10/h3-4,7,9,12-14H,5-6H2,1-2H3,(H,18,23)(H,19,24)(H,20,22)/t9-,12+,13-,14-/m1/s1
InChIKeyYVXJFKXRTJMEAZ-GJQVQUKXSA-N
MW344.37 g/mol
LogP-0.34
Rot. Bonds3

About N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide

N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide (PubChem CID 91790731) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
PubChem CID91790731
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC NameN-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
SMILESCN(C)[C@@H]1[C@@H](NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)[C@H]2CCO[C@H]21
InChIInChI=1S/C17H20N4O4/c1-21(2)13-12(9-5-6-25-14(9)13)20-15(22)8-3-4-10-11(7-8)19-17(24)16(23)18-10/h3-4,7,9,12-14H,5-6H2,1-2H3,(H,18,23)(H,19,24)(H,20,22)/t9-,12+,13-,14-/m1/s1
InChIKeyYVXJFKXRTJMEAZ-GJQVQUKXSA-N
XLogP-0.34
TPSA107.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
The IUPAC name of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide (CID 91790731) is N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide.
What is the SMILES notation for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
The canonical SMILES for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide is CN(C)[C@@H]1[C@@H](NC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)[C@H]2CCO[C@H]21.
What is the InChIKey of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
The InChIKey is YVXJFKXRTJMEAZ-GJQVQUKXSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-21(2)13-12(9-5-6-25-14(9)13)20-15(22)8-3-4-10-11(7-8)19-17(24)16(23)18-10/h3-4,7,9,12-14H,5-6H2,1-2H3,(H,18,23)(H,19,24)(H,20,22)/t9-,12+,13-,14-/m1/s1.
What are the key properties of N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide has a molecular weight of 344.37 g/mol, XLogP of -0.34, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,5R,6S,7R)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide is sourced from PubChem (CID 91790731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).