(4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C17H21N5O3 — CID 94555682

IUPAC(4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=[N+]([O-])c1cccc(-c2ncn(CN3CCO[C@@H]4CCCC[C@@H]43)n2)c1
InChIInChI=1S/C17H21N5O3/c23-22(24)14-5-3-4-13(10-14)17-18-11-21(19-17)12-20-8-9-25-16-7-2-1-6-15(16)20/h3-5,10-11,15-16H,1-2,6-9,12H2/t15-,16+/m0/s1
InChIKeyPEYYEXZEKYQKJS-JKSUJKDBSA-N
MW343.39 g/mol
LogP2.45
Rot. Bonds4

About (4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 94555682) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is (4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID94555682
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name(4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESO=[N+]([O-])c1cccc(-c2ncn(CN3CCO[C@@H]4CCCC[C@@H]43)n2)c1
InChIInChI=1S/C17H21N5O3/c23-22(24)14-5-3-4-13(10-14)17-18-11-21(19-17)12-20-8-9-25-16-7-2-1-6-15(16)20/h3-5,10-11,15-16H,1-2,6-9,12H2/t15-,16+/m0/s1
InChIKeyPEYYEXZEKYQKJS-JKSUJKDBSA-N
XLogP2.45
TPSA86.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanol
CID 115622124
1-[(2R)-2-ethylpiperidin-1-yl]-2-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 95284329
1-(3-methoxypropyl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 99788506
1-(4-methylpiperidin-1-yl)-3-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]propan-2-ol
CID 71991584
1-(2,3-dichlorophenyl)sulfonyl-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine
CID 60524272
1-[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]butan-2-one
CID 113231123
tert-butyl 4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperazine-1-carboxylate
CID 55859902
3-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-N-(3-nitrophenyl)propanamide
CID 97213879
1-[2-(2,2-difluoroethoxy)ethyl]-3-(3-nitrophenyl)-1,2,4-triazole
CID 100633700
1-(azetidin-3-yl)-3-(3-nitrophenyl)-1,2,4-triazole
CID 113384284
2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 95899812
(4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 96549114

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 94555682) is (4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is O=[N+]([O-])c1cccc(-c2ncn(CN3CCO[C@@H]4CCCC[C@@H]43)n2)c1.
What is the InChIKey of (4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is PEYYEXZEKYQKJS-JKSUJKDBSA-N. The full InChI is InChI=1S/C17H21N5O3/c23-22(24)14-5-3-4-13(10-14)17-18-11-21(19-17)12-20-8-9-25-16-7-2-1-6-15(16)20/h3-5,10-11,15-16H,1-2,6-9,12H2/t15-,16+/m0/s1.
What are the key properties of (4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 343.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-[[3-(3-nitrophenyl)-1,2,4-triazol-1-yl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 94555682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).