(4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H18N4O3 — CID 56775243

IUPAC(4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1cccnc1)N1C[C@@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1
InChIInChI=1S/C18H18N4O3/c23-17-12-25-16-11-21(18(24)14-4-2-6-20-8-14)10-15(16)22(17)9-13-3-1-5-19-7-13/h1-8,15-16H,9-12H2/t15-,16+/m1/s1
InChIKeyLDLYMTXWDRJKQB-CVEARBPZSA-N
MW338.37 g/mol
LogP0.73
Rot. Bonds3

About (4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775243) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775243
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1cccnc1)N1C[C@@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1
InChIInChI=1S/C18H18N4O3/c23-17-12-25-16-11-21(18(24)14-4-2-6-20-8-14)10-15(16)22(17)9-13-3-1-5-19-7-13/h1-8,15-16H,9-12H2/t15-,16+/m1/s1
InChIKeyLDLYMTXWDRJKQB-CVEARBPZSA-N
XLogP0.73
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775243) is (4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(c1cccnc1)N1C[C@@H]2OCC(=O)N(Cc3cccnc3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is LDLYMTXWDRJKQB-CVEARBPZSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17-12-25-16-11-21(18(24)14-4-2-6-20-8-14)10-15(16)22(17)9-13-3-1-5-19-7-13/h1-8,15-16H,9-12H2/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 338.37 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-6-(pyridine-3-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).