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

C18H24N4O3 — CID 97402733

IUPAC(4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1cnc(C(=O)N2C[C@@H]3[C@@H](C2)OCC(=O)N3CC2CCCC2)cn1
InChIInChI=1S/C18H24N4O3/c1-12-6-20-14(7-19-12)18(24)21-9-15-16(10-21)25-11-17(23)22(15)8-13-4-2-3-5-13/h6-7,13,15-16H,2-5,8-11H2,1H3/t15-,16-/m1/s1
InChIKeyCXZKWXJUJHECBS-HZPDHXFCSA-N
MW344.42 g/mol
LogP1.03
Rot. Bonds3

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

(4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 97402733) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is (4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name(4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID97402733
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name(4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESCc1cnc(C(=O)N2C[C@@H]3[C@@H](C2)OCC(=O)N3CC2CCCC2)cn1
InChIInChI=1S/C18H24N4O3/c1-12-6-20-14(7-19-12)18(24)21-9-15-16(10-21)25-11-17(23)22(15)8-13-4-2-3-5-13/h6-7,13,15-16H,2-5,8-11H2,1H3/t15-,16-/m1/s1
InChIKeyCXZKWXJUJHECBS-HZPDHXFCSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-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,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of (4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 97402733) is (4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for (4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for (4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is Cc1cnc(C(=O)N2C[C@@H]3[C@@H](C2)OCC(=O)N3CC2CCCC2)cn1.
What is the InChIKey of (4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is CXZKWXJUJHECBS-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-6-20-14(7-19-12)18(24)21-9-15-16(10-21)25-11-17(23)22(15)8-13-4-2-3-5-13/h6-7,13,15-16H,2-5,8-11H2,1H3/t15-,16-/m1/s1.
What are the key properties of (4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
(4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-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 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aR)-4-(cyclopentylmethyl)-6-(5-methylpyrazine-2-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 97402733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).