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

C19H24N4O2 — CID 122084608

IUPAC[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3C[C@H]4OCCN(C)[C@H]4C3)[nH]n2)c(C)c1
InChIInChI=1S/C19H24N4O2/c1-12-4-5-14(13(2)8-12)15-9-16(21-20-15)19(24)23-10-17-18(11-23)25-7-6-22(17)3/h4-5,8-9,17-18H,6-7,10-11H2,1-3H3,(H,20,21)/t17-,18+/m0/s1
InChIKeyGHDFCQSHSIJOCL-ZWKOTPCHSA-N
MW340.43 g/mol
LogP1.85
Rot. Bonds2

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

[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 122084608) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID122084608
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Name[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone
SMILESCc1ccc(-c2cc(C(=O)N3C[C@H]4OCCN(C)[C@H]4C3)[nH]n2)c(C)c1
InChIInChI=1S/C19H24N4O2/c1-12-4-5-14(13(2)8-12)15-9-16(21-20-15)19(24)23-10-17-18(11-23)25-7-6-22(17)3/h4-5,8-9,17-18H,6-7,10-11H2,1-3H3,(H,20,21)/t17-,18+/m0/s1
InChIKeyGHDFCQSHSIJOCL-ZWKOTPCHSA-N
XLogP1.85
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone (CID 122084608) is [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone is Cc1ccc(-c2cc(C(=O)N3C[C@H]4OCCN(C)[C@H]4C3)[nH]n2)c(C)c1.
What is the InChIKey of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is GHDFCQSHSIJOCL-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-12-4-5-14(13(2)8-12)15-9-16(21-20-15)19(24)23-10-17-18(11-23)25-7-6-22(17)3/h4-5,8-9,17-18H,6-7,10-11H2,1-3H3,(H,20,21)/t17-,18+/m0/s1.
What are the key properties of [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone?
[(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 340.43 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-[3-(2,4-dimethylphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 122084608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).