1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone

C19H30N4O2 — CID 95353468

IUPAC1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCc1cnn(C[C@@H]2CCCN2CC(=O)N2CCO[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C19H30N4O2/c1-15-11-20-22(12-15)13-16-5-4-8-21(16)14-19(24)23-9-10-25-18-7-3-2-6-17(18)23/h11-12,16-18H,2-10,13-14H2,1H3/t16-,17-,18-/m0/s1
InChIKeyKUNUSTGLYXHCHP-BZSNNMDCSA-N
MW346.48 g/mol
LogP1.83
Rot. Bonds4

About 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone

1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 95353468) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID95353468
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
SMILESCc1cnn(C[C@@H]2CCCN2CC(=O)N2CCO[C@H]3CCCC[C@@H]32)c1
InChIInChI=1S/C19H30N4O2/c1-15-11-20-22(12-15)13-16-5-4-8-21(16)14-19(24)23-9-10-25-18-7-3-2-6-17(18)23/h11-12,16-18H,2-10,13-14H2,1H3/t16-,17-,18-/m0/s1
InChIKeyKUNUSTGLYXHCHP-BZSNNMDCSA-N
XLogP1.83
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone
CID 129448722
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 95320874
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 129370169
1-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone
CID 100842728
[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 56779011
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-[(2S)-oxolan-2-yl]ethanone
CID 95605673
2-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 95354502
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95316152
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]acetamide
CID 56780518
2-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 56780375
1-[2-(azepan-1-ylmethyl)piperidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 46957693
N-[(1R)-1-(furan-2-yl)ethyl]-2-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]acetamide
CID 98761689

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]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone (CID 95353468) is 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone is Cc1cnn(C[C@@H]2CCCN2CC(=O)N2CCO[C@H]3CCCC[C@@H]32)c1.
What is the InChIKey of 1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is KUNUSTGLYXHCHP-BZSNNMDCSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-15-11-20-22(12-15)13-16-5-4-8-21(16)14-19(24)23-9-10-25-18-7-3-2-6-17(18)23/h11-12,16-18H,2-10,13-14H2,1H3/t16-,17-,18-/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]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone?
1-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 346.48 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 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]-2-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 95353468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).