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

C18H24N6O — CID 97082351

IUPAC(4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2CCO[C@@H]3CN(Cc4nnnn4C4CC4)C[C@@H]32)cc1
InChIInChI=1S/C18H24N6O/c1-2-4-14(5-3-1)10-23-8-9-25-17-12-22(11-16(17)23)13-18-19-20-21-24(18)15-6-7-15/h1-5,15-17H,6-13H2/t16-,17+/m0/s1
InChIKeyGTKCXLVIBXQIHS-DLBZAZTESA-N
MW340.43 g/mol
LogP1.09
Rot. Bonds5

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

(4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 97082351) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is (4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID97082351
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name(4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESc1ccc(CN2CCO[C@@H]3CN(Cc4nnnn4C4CC4)C[C@@H]32)cc1
InChIInChI=1S/C18H24N6O/c1-2-4-14(5-3-1)10-23-8-9-25-17-12-22(11-16(17)23)13-18-19-20-21-24(18)15-6-7-15/h1-5,15-17H,6-13H2/t16-,17+/m0/s1
InChIKeyGTKCXLVIBXQIHS-DLBZAZTESA-N
XLogP1.09
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-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 (4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 97082351) is (4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is c1ccc(CN2CCO[C@@H]3CN(Cc4nnnn4C4CC4)C[C@@H]32)cc1.
What is the InChIKey of (4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is GTKCXLVIBXQIHS-DLBZAZTESA-N. The full InChI is InChI=1S/C18H24N6O/c1-2-4-14(5-3-1)10-23-8-9-25-17-12-22(11-16(17)23)13-18-19-20-21-24(18)15-6-7-15/h1-5,15-17H,6-13H2/t16-,17+/m0/s1.
What are the key properties of (4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 340.43 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-benzyl-6-[(1-cyclopropyltetrazol-5-yl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 97082351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).