(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C17H19N5O3 — CID 56775341

IUPAC(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(C(=O)c3cccnc3)C[C@H]21
InChIInChI=1S/C17H19N5O3/c1-20-6-5-19-15(20)10-22-13-8-21(9-14(13)25-11-16(22)23)17(24)12-3-2-4-18-7-12/h2-7,13-14H,8-11H2,1H3/t13-,14+/m1/s1
InChIKeyKAZPVOFIBUYMLK-KGLIPLIRSA-N
MW341.37 g/mol
LogP0.07
Rot. Bonds3

About (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775341) has the molecular formula C17H19N5O3 and a molecular weight of 341.37 g/mol. Its IUPAC name is (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775341
Molecular FormulaC17H19N5O3
Molecular Weight341.37 g/mol
Exact Mass341.15
IUPAC Name(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCn1ccnc1CN1C(=O)CO[C@H]2CN(C(=O)c3cccnc3)C[C@H]21
InChIInChI=1S/C17H19N5O3/c1-20-6-5-19-15(20)10-22-13-8-21(9-14(13)25-11-16(22)23)17(24)12-3-2-4-18-7-12/h2-7,13-14H,8-11H2,1H3/t13-,14+/m1/s1
InChIKeyKAZPVOFIBUYMLK-KGLIPLIRSA-N
XLogP0.07
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775341) is (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cn1ccnc1CN1C(=O)CO[C@H]2CN(C(=O)c3cccnc3)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is KAZPVOFIBUYMLK-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H19N5O3/c1-20-6-5-19-15(20)10-22-13-8-21(9-14(13)25-11-16(22)23)17(24)12-3-2-4-18-7-12/h2-7,13-14H,8-11H2,1H3/t13-,14+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 341.37 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(1-methylimidazol-2-yl)methyl]-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).