6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine

C21H32N2O2 — CID 143007627

IUPAC6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine
SMILESCN1COc2ccc(C(C)(C)C3CCC4OCN(C)C[C@H]4C3)cc2C1
InChIInChI=1S/C21H32N2O2/c1-21(2,17-5-7-19-15(9-17)11-22(3)13-24-19)18-6-8-20-16(10-18)12-23(4)14-25-20/h5,7,9,16,18,20H,6,8,10-14H2,1-4H3/t16-,18?,20?/m1/s1
InChIKeyOPYIJQGBWMYVPI-PPDQVPDSSA-N
MW344.50 g/mol
LogP3.45
Rot. Bonds2

About 6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine

6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine (PubChem CID 143007627) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine
PubChem CID143007627
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine
SMILESCN1COc2ccc(C(C)(C)C3CCC4OCN(C)C[C@H]4C3)cc2C1
InChIInChI=1S/C21H32N2O2/c1-21(2,17-5-7-19-15(9-17)11-22(3)13-24-19)18-6-8-20-16(10-18)12-23(4)14-25-20/h5,7,9,16,18,20H,6,8,10-14H2,1-4H3/t16-,18?,20?/m1/s1
InChIKeyOPYIJQGBWMYVPI-PPDQVPDSSA-N
XLogP3.45
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine (CID 143007627) is 6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine is CN1COc2ccc(C(C)(C)C3CCC4OCN(C)C[C@H]4C3)cc2C1.
What is the InChIKey of 6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine?
The InChIKey is OPYIJQGBWMYVPI-PPDQVPDSSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-21(2,17-5-7-19-15(9-17)11-22(3)13-24-19)18-6-8-20-16(10-18)12-23(4)14-25-20/h5,7,9,16,18,20H,6,8,10-14H2,1-4H3/t16-,18?,20?/m1/s1.
What are the key properties of 6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine?
6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine has a molecular weight of 344.50 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(4aR)-3-methyl-2,4,4a,5,6,7,8,8a-octahydrobenzo[e][1,3]oxazin-6-yl]propan-2-yl]-3-methyl-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 143007627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).