(5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine

C22H23NO — CID 102108765

IUPAC(5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine
SMILESC1=C[C@@H]2O[C@H](C3CCCCC3)c3ccccc3N2c2ccccc21
InChIInChI=1S/C22H23NO/c1-2-9-17(10-3-1)22-18-11-5-7-13-20(18)23-19-12-6-4-8-16(19)14-15-21(23)24-22/h4-8,11-15,17,21-22H,1-3,9-10H2/t21-,22+/m0/s1
InChIKeyYUJLDITZNYNLKB-FCHUYYIVSA-N
MW317.43 g/mol
LogP5.83
Rot. Bonds1

About (5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine

(5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine (PubChem CID 102108765) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is (5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine.

Molecular Properties

Compound Name(5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine
PubChem CID102108765
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name(5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine
SMILESC1=C[C@@H]2O[C@H](C3CCCCC3)c3ccccc3N2c2ccccc21
InChIInChI=1S/C22H23NO/c1-2-9-17(10-3-1)22-18-11-5-7-13-20(18)23-19-12-6-4-8-16(19)14-15-21(23)24-22/h4-8,11-15,17,21-22H,1-3,9-10H2/t21-,22+/m0/s1
InChIKeyYUJLDITZNYNLKB-FCHUYYIVSA-N
XLogP5.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.43
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine?
The IUPAC name of (5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine (CID 102108765) is (5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine.
What is the SMILES notation for (5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine?
The canonical SMILES for (5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine is C1=C[C@@H]2O[C@H](C3CCCCC3)c3ccccc3N2c2ccccc21.
What is the InChIKey of (5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine?
The InChIKey is YUJLDITZNYNLKB-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H23NO/c1-2-9-17(10-3-1)22-18-11-5-7-13-20(18)23-19-12-6-4-8-16(19)14-15-21(23)24-22/h4-8,11-15,17,21-22H,1-3,9-10H2/t21-,22+/m0/s1.
What are the key properties of (5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine?
(5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine has a molecular weight of 317.43 g/mol, XLogP of 5.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6aS)-5-cyclohexyl-5,6a-dihydroquinolino[1,2-a][3,1]benzoxazine is sourced from PubChem (CID 102108765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).