(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

C15H21NO — CID 86634407

IUPAC(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESc1ccc(CN2CCO[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C15H21NO/c1-2-6-13(7-3-1)12-16-10-11-17-15-9-5-4-8-14(15)16/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m1/s1
InChIKeyCIJAMNDABNPJQR-HUUCEWRRSA-N
MW231.34 g/mol
LogP2.83
Rot. Bonds2

About (4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine

(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (PubChem CID 86634407) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is (4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.

Molecular Properties

Compound Name(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
PubChem CID86634407
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
SMILESc1ccc(CN2CCO[C@@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C15H21NO/c1-2-6-13(7-3-1)12-16-10-11-17-15-9-5-4-8-14(15)16/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m1/s1
InChIKeyCIJAMNDABNPJQR-HUUCEWRRSA-N
XLogP2.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine with MolForge

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Related Compounds

(4aR,7aR)-4-benzyl-6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 90339232
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2,6-dichloroaniline
CID 82833402
(4aR,7aS)-4-benzyl-6-ethylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 99107701
(4aS,8aS)-4-[(1-phenyltetrazol-5-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94032320
2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)phenyl]acetohydrazide
CID 105351843
(4aS,8aS)-4-[(3-methylquinoxalin-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 94414210
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-chloroaniline
CID 63745414
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
CID 107113319
4-(3-bromo-2-phenylpropyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 65015547
4-[(5-bromothiophen-2-yl)methyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 48542146
(4aS,8aR)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 95576057

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The IUPAC name of (4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine (CID 86634407) is (4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine.
What is the SMILES notation for (4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The canonical SMILES for (4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is c1ccc(CN2CCO[C@@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
The InChIKey is CIJAMNDABNPJQR-HUUCEWRRSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-6-13(7-3-1)12-16-10-11-17-15-9-5-4-8-14(15)16/h1-3,6-7,14-15H,4-5,8-12H2/t14-,15-/m1/s1.
What are the key properties of (4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine?
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine has a molecular weight of 231.34 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine is sourced from PubChem (CID 86634407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).