1-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline

C20H27NO — CID 5375386

IUPAC1-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline
SMILESC(=C/C1OCCC2CC3CCCCC3CN21)\c1ccccc1
InChIInChI=1S/C20H27NO/c1-2-6-16(7-3-1)10-11-20-21-15-18-9-5-4-8-17(18)14-19(21)12-13-22-20/h1-3,6-7,10-11,17-20H,4-5,8-9,12-15H2/b11-10+
InChIKeyXISBJMJPNCHNFG-ZHACJKMWSA-N
MW297.44 g/mol
LogP4.33
Rot. Bonds2

About 1-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline

1-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline (PubChem CID 5375386) has the molecular formula C20H27NO and a molecular weight of 297.44 g/mol. Its IUPAC name is 1-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline.

Molecular Properties

Compound Name1-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline
PubChem CID5375386
Molecular FormulaC20H27NO
Molecular Weight297.44 g/mol
Exact Mass297.21
IUPAC Name1-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline
SMILESC(=C/C1OCCC2CC3CCCCC3CN21)\c1ccccc1
InChIInChI=1S/C20H27NO/c1-2-6-16(7-3-1)10-11-20-21-15-18-9-5-4-8-17(18)14-19(21)12-13-22-20/h1-3,6-7,10-11,17-20H,4-5,8-9,12-15H2/b11-10+
InChIKeyXISBJMJPNCHNFG-ZHACJKMWSA-N
XLogP4.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline with MolForge

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Launch Full Analysis

Related Compounds

2-[3-(3-Phenylpropoxy)propyl]decahydroisoquinoline
CID 44563686
(2S,4aS,7R,8aR)-3-benzyl-4,4,7-trimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-benzo[e][1,3]oxazine
CID 102300088
Lythran
CID 16686090
2-Oxa-9a-azaanthracene, perhydro-1-benzyl-
CID 591659
1'-(4-Phenylbutyl)spiro[1,4-dihydroisochromene-3,4'-piperidine]
CID 22012223
1-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]-4-phenylpiperidine
CID 23210055
7-Methyl-7-phenyl-2-phenylmethoxy-1,2,3,4,6,8,9,9a-octahydroquinolizine
CID 42641916
3,8-dimethyl-3-phenyl-8-phenylmethoxy-2,4,6,7,9,9a-hexahydro-1H-quinolizine
CID 42641920
7-Methyl-2-(2-methylpropoxy)-7-phenyl-1,2,3,4,6,8,9,9a-octahydroquinolizine
CID 42646022
1'-Propan-2-ylspiro[3,4-dihydroisochromene-1,4'-piperidine]
CID 59320744
(1S,17S,19S)-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaene
CID 91460986
1,3,4,6,7,8,9,9a-Octahydropyrido[2,1-c][1,4]oxazine;1,1'-biphenyl
CID 155742757

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline (CID 5375386) is 1-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-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-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline is C(=C/C1OCCC2CC3CCCCC3CN21)\c1ccccc1.
What is the InChIKey of 1-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline?
The InChIKey is XISBJMJPNCHNFG-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H27NO/c1-2-6-16(7-3-1)10-11-20-21-15-18-9-5-4-8-17(18)14-19(21)12-13-22-20/h1-3,6-7,10-11,17-20H,4-5,8-9,12-15H2/b11-10+.
What are the key properties of 1-[(E)-2-phenylethenyl]-1,3,4,4a,5,5a,6,7,8,9,9a,10-dodecahydro-[1,3]oxazino[3,4-b]isoquinoline?
1-[(E)-2-phenylethenyl]-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 297.44 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-phenylethenyl]-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 5375386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).