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

C14H23N5O — CID 122084631

IUPAC(4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1nnc(CN2C[C@H]3OCCN(C)[C@H]3C2)n1C1CC1
InChIInChI=1S/C14H23N5O/c1-10-15-16-14(19(10)11-3-4-11)9-18-7-12-13(8-18)20-6-5-17(12)2/h11-13H,3-9H2,1-2H3/t12-,13+/m0/s1
InChIKeySMGWSUBFKQUNLJ-QWHCGFSZSA-N
MW277.37 g/mol
LogP0.44
Rot. Bonds3

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

(4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 122084631) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is (4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID122084631
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name(4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCc1nnc(CN2C[C@H]3OCCN(C)[C@H]3C2)n1C1CC1
InChIInChI=1S/C14H23N5O/c1-10-15-16-14(19(10)11-3-4-11)9-18-7-12-13(8-18)20-6-5-17(12)2/h11-13H,3-9H2,1-2H3/t12-,13+/m0/s1
InChIKeySMGWSUBFKQUNLJ-QWHCGFSZSA-N
XLogP0.44
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 122084631) is (4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is Cc1nnc(CN2C[C@H]3OCCN(C)[C@H]3C2)n1C1CC1.
What is the InChIKey of (4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is SMGWSUBFKQUNLJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H23N5O/c1-10-15-16-14(19(10)11-3-4-11)9-18-7-12-13(8-18)20-6-5-17(12)2/h11-13H,3-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 277.37 g/mol, XLogP of 0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-6-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)methyl]-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 122084631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).