1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C17H27N3O2 — CID 94103252

IUPAC1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H27N3O2/c1-12-14(13(2)19(3)18-12)8-9-17(21)20-10-11-22-16-7-5-4-6-15(16)20/h15-16H,4-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyWIIMDQSUILXDSM-HOTGVXAUSA-N
MW305.42 g/mol
LogP2.14
Rot. Bonds3

About 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 94103252) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID94103252
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCc1nn(C)c(C)c1CCC(=O)N1CCO[C@H]2CCCC[C@@H]21
InChIInChI=1S/C17H27N3O2/c1-12-14(13(2)19(3)18-12)8-9-17(21)20-10-11-22-16-7-5-4-6-15(16)20/h15-16H,4-11H2,1-3H3/t15-,16-/m0/s1
InChIKeyWIIMDQSUILXDSM-HOTGVXAUSA-N
XLogP2.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 94103252) is 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is Cc1nn(C)c(C)c1CCC(=O)N1CCO[C@H]2CCCC[C@@H]21.
What is the InChIKey of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is WIIMDQSUILXDSM-HOTGVXAUSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-12-14(13(2)19(3)18-12)8-9-17(21)20-10-11-22-16-7-5-4-6-15(16)20/h15-16H,4-11H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 305.42 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 94103252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).