(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H24N4O3 — CID 56775226

IUPAC(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1cnccn1)N1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C18H24N4O3/c23-17-12-25-16-11-21(18(24)14-8-19-6-7-20-14)10-15(16)22(17)9-13-4-2-1-3-5-13/h6-8,13,15-16H,1-5,9-12H2/t15-,16+/m1/s1
InChIKeyLQAURYUCZLVMKO-CVEARBPZSA-N
MW344.42 g/mol
LogP1.11
Rot. Bonds3

About (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 56775226) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID56775226
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1cnccn1)N1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1
InChIInChI=1S/C18H24N4O3/c23-17-12-25-16-11-21(18(24)14-8-19-6-7-20-14)10-15(16)22(17)9-13-4-2-1-3-5-13/h6-8,13,15-16H,1-5,9-12H2/t15-,16+/m1/s1
InChIKeyLQAURYUCZLVMKO-CVEARBPZSA-N
XLogP1.11
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 56775226) is (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(c1cnccn1)N1C[C@@H]2OCC(=O)N(CC3CCCCC3)[C@@H]2C1.
What is the InChIKey of (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is LQAURYUCZLVMKO-CVEARBPZSA-N. The full InChI is InChI=1S/C18H24N4O3/c23-17-12-25-16-11-21(18(24)14-8-19-6-7-20-14)10-15(16)22(17)9-13-4-2-1-3-5-13/h6-8,13,15-16H,1-5,9-12H2/t15-,16+/m1/s1.
What are the key properties of (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 344.42 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclohexylmethyl)-6-(pyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 56775226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).