(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

C17H25N5O2 — CID 97402824

IUPAC(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1noc(C)c1CN1CCO[C@H]2CN(Cc3cncn3C)C[C@H]21
InChIInChI=1S/C17H25N5O2/c1-12-15(13(2)24-19-12)8-22-4-5-23-17-10-21(9-16(17)22)7-14-6-18-11-20(14)3/h6,11,16-17H,4-5,7-10H2,1-3H3/t16-,17+/m1/s1
InChIKeyQBQDMKOPCTZTRL-SJORKVTESA-N
MW331.42 g/mol
LogP1.11
Rot. Bonds4

About (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine

(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97402824) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97402824
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Name(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1noc(C)c1CN1CCO[C@H]2CN(Cc3cncn3C)C[C@H]21
InChIInChI=1S/C17H25N5O2/c1-12-15(13(2)24-19-12)8-22-4-5-23-17-10-21(9-16(17)22)7-14-6-18-11-20(14)3/h6,11,16-17H,4-5,7-10H2,1-3H3/t16-,17+/m1/s1
InChIKeyQBQDMKOPCTZTRL-SJORKVTESA-N
XLogP1.11
TPSA59.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97402824) is (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1noc(C)c1CN1CCO[C@H]2CN(Cc3cncn3C)C[C@H]21.
What is the InChIKey of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is QBQDMKOPCTZTRL-SJORKVTESA-N. The full InChI is InChI=1S/C17H25N5O2/c1-12-15(13(2)24-19-12)8-22-4-5-23-17-10-21(9-16(17)22)7-14-6-18-11-20(14)3/h6,11,16-17H,4-5,7-10H2,1-3H3/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 331.42 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-[(3-methylimidazol-4-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97402824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).