(4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

C21H26N6O2 — CID 155498603

IUPAC(4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCOc1ccccc1-n1nc(-c2cn[nH]c2C)nc1[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C21H26N6O2/c1-13-15(12-23-25-13)20-24-21(14-7-8-18-16(11-14)22-9-10-29-18)27(26-20)17-5-3-4-6-19(17)28-2/h3-6,12,14,16,18,22H,7-11H2,1-2H3,(H,23,25)/t14-,16+,18+/m0/s1
InChIKeyJHPZJPXYLDKRMB-YXJHDRRASA-N
MW394.48 g/mol
LogP2.60
Rot. Bonds4

About (4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine

(4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (PubChem CID 155498603) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is (4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
PubChem CID155498603
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name(4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
SMILESCOc1ccccc1-n1nc(-c2cn[nH]c2C)nc1[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C21H26N6O2/c1-13-15(12-23-25-13)20-24-21(14-7-8-18-16(11-14)22-9-10-29-18)27(26-20)17-5-3-4-6-19(17)28-2/h3-6,12,14,16,18,22H,7-11H2,1-2H3,(H,23,25)/t14-,16+,18+/m0/s1
InChIKeyJHPZJPXYLDKRMB-YXJHDRRASA-N
XLogP2.60
TPSA89.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine with MolForge

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Related Compounds

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1-(2-methoxyphenyl)-3-(2-methylpropyl)-5-(oxolan-3-yl)-1,2,4-triazole
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(4aS,10aS)-9-methoxy-3,4,4a,5,10,10a-hexahydro-2H-benzo[g][1,4]benzoxazine;hydrochloride
CID 67005538
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(4aS,6R,8aS)-6-methoxy-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine
CID 124709188
1'-[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carbonyl]-1-methylspiro[indole-3,4'-piperidine]-2-one;hydrochloride
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1-(2-methoxyphenyl)-3-methyl-5-(5-methyl-1H-pyrazol-3-yl)-1,2,4-triazole
CID 50973008
(4aR,6S,8aR)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163335027

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The IUPAC name of (4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine (CID 155498603) is (4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The canonical SMILES for (4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is COc1ccccc1-n1nc(-c2cn[nH]c2C)nc1[C@H]1CC[C@H]2OCCN[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
The InChIKey is JHPZJPXYLDKRMB-YXJHDRRASA-N. The full InChI is InChI=1S/C21H26N6O2/c1-13-15(12-23-25-13)20-24-21(14-7-8-18-16(11-14)22-9-10-29-18)27(26-20)17-5-3-4-6-19(17)28-2/h3-6,12,14,16,18,22H,7-11H2,1-2H3,(H,23,25)/t14-,16+,18+/m0/s1.
What are the key properties of (4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine?
(4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine has a molecular weight of 394.48 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-6-[2-(2-methoxyphenyl)-5-(5-methyl-1H-pyrazol-4-yl)-1,2,4-triazol-3-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine is sourced from PubChem (CID 155498603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).