(4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C16H27NO — CID 124728902

IUPAC(4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESC1CC[C@H]2OCCN(C[C@H]3C[C@H]4CC[C@H]3C4)[C@@H]2C1
InChIInChI=1S/C16H27NO/c1-2-4-16-15(3-1)17(7-8-18-16)11-14-10-12-5-6-13(14)9-12/h12-16H,1-11H2/t12-,13-,14+,15+,16+/m0/s1
InChIKeyFNLLDLCPAKJKGY-AALSBFMBSA-N
MW249.40 g/mol
LogP3.07
Rot. Bonds2

About (4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 124728902) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID124728902
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESC1CC[C@H]2OCCN(C[C@H]3C[C@H]4CC[C@H]3C4)[C@@H]2C1
InChIInChI=1S/C16H27NO/c1-2-4-16-15(3-1)17(7-8-18-16)11-14-10-12-5-6-13(14)9-12/h12-16H,1-11H2/t12-,13-,14+,15+,16+/m0/s1
InChIKeyFNLLDLCPAKJKGY-AALSBFMBSA-N
XLogP3.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxolan-3-amine
CID 66236927
4-(oxan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 71940074
4-(oxolan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 84583277
1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-2-carbaldehyde
CID 79563432
4-(piperidin-4-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine;hydrochloride
CID 119930605
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethylcycloheptan-1-amine
CID 62608931
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-N-ethyloxan-4-amine
CID 103059310
4-[(3-methylpiperidin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 107069146
1-(2-bicyclo[2.2.1]heptanylmethyl)piperidine-2-carboxylic acid
CID 79558379
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3,5-dimethylcyclohexan-1-one
CID 64736989
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-4-one
CID 103057804
4-[(2-methylpiperidin-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 106741006

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 124728902) is (4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is C1CC[C@H]2OCCN(C[C@H]3C[C@H]4CC[C@H]3C4)[C@@H]2C1.
What is the InChIKey of (4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is FNLLDLCPAKJKGY-AALSBFMBSA-N. The full InChI is InChI=1S/C16H27NO/c1-2-4-16-15(3-1)17(7-8-18-16)11-14-10-12-5-6-13(14)9-12/h12-16H,1-11H2/t12-,13-,14+,15+,16+/m0/s1.
What are the key properties of (4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 249.40 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 124728902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).