(4aR,6S,8aR)-6-[2-benzyl-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

C21H26N6O — CID 155496051

IUPAC(4aR,6S,8aR)-6-[2-benzyl-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
SMILESCc1[nH]ncc1-c1nc([C@H]2CC[C@H]3OCCN[C@@H]3C2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H26N6O/c1-14-17(12-23-25-14)20-24-21(27(26-20)13-15-5-3-2-4-6-15)16-7-8-19-18(11-16)22-9-10-28-19/h2-6,12,16,18-19,22H,7-11,13H2,1H3,(H,23,25)/t16-,18+,19+/m0/s1
InChIKeyPTHCRYNVBZPQEA-QXAKKESOSA-N
MW378.48 g/mol
LogP2.65
Rot. Bonds4

About (4aR,6S,8aR)-6-[2-benzyl-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-benzyl-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 155496051) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is (4aR,6S,8aR)-6-[2-benzyl-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-benzyl-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 CID155496051
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name(4aR,6S,8aR)-6-[2-benzyl-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
SMILESCc1[nH]ncc1-c1nc([C@H]2CC[C@H]3OCCN[C@@H]3C2)n(Cc2ccccc2)n1
InChIInChI=1S/C21H26N6O/c1-14-17(12-23-25-14)20-24-21(27(26-20)13-15-5-3-2-4-6-15)16-7-8-19-18(11-16)22-9-10-28-19/h2-6,12,16,18-19,22H,7-11,13H2,1H3,(H,23,25)/t16-,18+,19+/m0/s1
InChIKeyPTHCRYNVBZPQEA-QXAKKESOSA-N
XLogP2.65
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,8aR)-6-[2-benzyl-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

(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
5-(1-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 158385199
(4aS,8aS)-6-benzyl-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazine
CID 124833174
[4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 72848629
4-[1-benzyl-5-(1-methylpiperidin-3-yl)-1,2,4-triazol-3-yl]pyridine
CID 72881047
3-(2-benzyl-5-phenyl-1,2,4-triazol-3-yl)thiane 1,1-dioxide
CID 72868794
5-cyclopropyl-3-(5-methyl-1H-pyrazol-4-yl)-1,2,4-oxadiazole
CID 166252740
1-benzyl-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 42165171
2-benzyl-3-methyl-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridine
CID 98009854
5-[2-(1-benzylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-2-phenylpyrimidine
CID 67360741
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(1-benzyl-5-methylpyrazol-4-yl)methanone
CID 56817963
[(4aR,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 97066356

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-6-[2-benzyl-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-benzyl-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 155496051) is (4aR,6S,8aR)-6-[2-benzyl-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-benzyl-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-benzyl-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 Cc1[nH]ncc1-c1nc([C@H]2CC[C@H]3OCCN[C@@H]3C2)n(Cc2ccccc2)n1.
What is the InChIKey of (4aR,6S,8aR)-6-[2-benzyl-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 PTHCRYNVBZPQEA-QXAKKESOSA-N. The full InChI is InChI=1S/C21H26N6O/c1-14-17(12-23-25-14)20-24-21(27(26-20)13-15-5-3-2-4-6-15)16-7-8-19-18(11-16)22-9-10-28-19/h2-6,12,16,18-19,22H,7-11,13H2,1H3,(H,23,25)/t16-,18+,19+/m0/s1.
What are the key properties of (4aR,6S,8aR)-6-[2-benzyl-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-benzyl-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 378.48 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-6-[2-benzyl-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 155496051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).