2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide

C14H22N4O2 — CID 91830392

IUPAC2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide
SMILESCn1ccc(NC(=O)CN2CCO[C@@H]3CCCC[C@H]32)n1
InChIInChI=1S/C14H22N4O2/c1-17-7-6-13(16-17)15-14(19)10-18-8-9-20-12-5-3-2-4-11(12)18/h6-7,11-12H,2-5,8-10H2,1H3,(H,15,16,19)/t11-,12-/m1/s1
InChIKeyKZXNVCCIDXTHJN-VXGBXAGGSA-N
MW278.36 g/mol
LogP1.00
Rot. Bonds3

About 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide

2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide (PubChem CID 91830392) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide
PubChem CID91830392
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide
SMILESCn1ccc(NC(=O)CN2CCO[C@@H]3CCCC[C@H]32)n1
InChIInChI=1S/C14H22N4O2/c1-17-7-6-13(16-17)15-14(19)10-18-8-9-20-12-5-3-2-4-11(12)18/h6-7,11-12H,2-5,8-10H2,1H3,(H,15,16,19)/t11-,12-/m1/s1
InChIKeyKZXNVCCIDXTHJN-VXGBXAGGSA-N
XLogP1.00
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The IUPAC name of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide (CID 91830392) is 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide.
What is the SMILES notation for 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The canonical SMILES for 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide is Cn1ccc(NC(=O)CN2CCO[C@@H]3CCCC[C@H]32)n1.
What is the InChIKey of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide?
The InChIKey is KZXNVCCIDXTHJN-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-17-7-6-13(16-17)15-14(19)10-18-8-9-20-12-5-3-2-4-11(12)18/h6-7,11-12H,2-5,8-10H2,1H3,(H,15,16,19)/t11-,12-/m1/s1.
What are the key properties of 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide?
2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide has a molecular weight of 278.36 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-(1-methylpyrazol-3-yl)acetamide is sourced from PubChem (CID 91830392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).