1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline

C19H27NO — CID 591659

IUPAC1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline
SMILESc1ccc(CC2OCCC3CC4CCCCC4CN32)cc1
InChIInChI=1S/C19H27NO/c1-2-6-15(7-3-1)12-19-20-14-17-9-5-4-8-16(17)13-18(20)10-11-21-19/h1-3,6-7,16-19H,4-5,8-14H2
InChIKeySOQVJVQHIHHTSF-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.86
Rot. Bonds2

About 1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline

1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline (PubChem CID 591659) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline.

Molecular Properties

Compound Name1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline
PubChem CID591659
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline
SMILESc1ccc(CC2OCCC3CC4CCCCC4CN32)cc1
InChIInChI=1S/C19H27NO/c1-2-6-15(7-3-1)12-19-20-14-17-9-5-4-8-16(17)13-18(20)10-11-21-19/h1-3,6-7,16-19H,4-5,8-14H2
InChIKeySOQVJVQHIHHTSF-UHFFFAOYSA-N
XLogP3.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline 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

(1R,2S,9aR)-1-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride
CID 16719456
(1R,2S,9aR)-2-methoxy-1-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride
CID 16719459
(R)-1-benzyl-2-((R)-2-methoxy-1-phenylethyl)piperidine
CID 16719672
2-[3-(3-Phenylpropoxy)propyl]decahydroisoquinoline
CID 44563686
(1R,2R,9aR)-2-ethyl-1-phenyl-1,3,4,6,7,8,9,9a-octahydroquinolizin-2-ol;hydrochloride
CID 45265873
(1R,2R,9aR)-2-methoxy-1-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine;hydrochloride
CID 49861278
(1R,2R,9aR)-1-phenyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-ol;hydrochloride
CID 16719343
1H,3H-Pyrido(1,2-c)oxazine, hexahydro-1-imino-4-phenyl-, hydrochloride, (E)-
CID 3039200
(+/-)-trans-3-Methyl-4,5-diphenyl-tetra-hydro-1,3-oxazin
CID 129629620
(4aR,5R)-5-phenyl-4,4a,5,10-tetrahydro-3H-[1,3]oxazino[3,4-b]isoquinolin-1-one
CID 154707735
(4S,4aR)-4-phenyl-4,4a,5,6,7,8-hexahydro-3H-pyrido[1,2-c][1,3]oxazin-1-imine
CID 3039201
1-Methyl-4-(4-oxatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7,9,11,14,16-hexaen-13-ylidene)piperidine
CID 12368895

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline?
The IUPAC name of 1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline (CID 591659) is 1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline.
What is the SMILES notation for 1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline?
The canonical SMILES for 1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline is c1ccc(CC2OCCC3CC4CCCCC4CN32)cc1.
What is the InChIKey of 1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline?
The InChIKey is SOQVJVQHIHHTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-2-6-15(7-3-1)12-19-20-14-17-9-5-4-8-16(17)13-18(20)10-11-21-19/h1-3,6-7,16-19H,4-5,8-14H2.
What are the key properties of 1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline?
1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline has a molecular weight of 285.43 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline is sourced from PubChem (CID 591659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).