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

C10H16N4O — CID 126655644

IUPAC(4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ccn[nH]3)C[C@@H]21
InChIInChI=1S/C10H16N4O/c1-13-4-5-15-9-7-14(6-8(9)13)10-2-3-11-12-10/h2-3,8-9H,4-7H2,1H3,(H,11,12)/t8-,9?/m0/s1
InChIKeyNAFGHXJENJBWPQ-IENPIDJESA-N
MW208.26 g/mol
LogP-0.07
Rot. Bonds1

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

(4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (PubChem CID 126655644) has the molecular formula C10H16N4O and a molecular weight of 208.26 g/mol. Its IUPAC name is (4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.

Molecular Properties

Compound Name(4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
PubChem CID126655644
Molecular FormulaC10H16N4O
Molecular Weight208.26 g/mol
Exact Mass208.13
IUPAC Name(4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
SMILESCN1CCOC2CN(c3ccn[nH]3)C[C@@H]21
InChIInChI=1S/C10H16N4O/c1-13-4-5-15-9-7-14(6-8(9)13)10-2-3-11-12-10/h2-3,8-9H,4-7H2,1H3,(H,11,12)/t8-,9?/m0/s1
InChIKeyNAFGHXJENJBWPQ-IENPIDJESA-N
XLogP-0.07
TPSA44.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The IUPAC name of (4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine (CID 126655644) is (4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine.
What is the SMILES notation for (4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The canonical SMILES for (4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is CN1CCOC2CN(c3ccn[nH]3)C[C@@H]21.
What is the InChIKey of (4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
The InChIKey is NAFGHXJENJBWPQ-IENPIDJESA-N. The full InChI is InChI=1S/C10H16N4O/c1-13-4-5-15-9-7-14(6-8(9)13)10-2-3-11-12-10/h2-3,8-9H,4-7H2,1H3,(H,11,12)/t8-,9?/m0/s1.
What are the key properties of (4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine?
(4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine has a molecular weight of 208.26 g/mol, XLogP of -0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-4-methyl-6-(1H-pyrazol-5-yl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine is sourced from PubChem (CID 126655644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).