(4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine

C13H17NO — CID 165145899

IUPAC(4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine
SMILESc1ccc2c(c1)OCC[C@H]1CNCC[C@H]21
InChIInChI=1S/C13H17NO/c1-2-4-13-12(3-1)11-5-7-14-9-10(11)6-8-15-13/h1-4,10-11,14H,5-9H2/t10-,11-/m0/s1
InChIKeyVJWXONJONOTYNM-QWRGUYRKSA-N
MW203.29 g/mol
LogP2.16
Rot. Bonds

About (4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine

(4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine (PubChem CID 165145899) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is (4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine.

Molecular Properties

Compound Name(4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine
PubChem CID165145899
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name(4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine
SMILESc1ccc2c(c1)OCC[C@H]1CNCC[C@H]21
InChIInChI=1S/C13H17NO/c1-2-4-13-12(3-1)11-5-7-14-9-10(11)6-8-15-13/h1-4,10-11,14H,5-9H2/t10-,11-/m0/s1
InChIKeyVJWXONJONOTYNM-QWRGUYRKSA-N
XLogP2.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine with MolForge

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Related Compounds

(4aR,10bS)-2,3,4,4a,5,10b-hexahydro-1H-chromeno[3,4-c]pyridine;hydrochloride
CID 175798216
(4aS,10bR)-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]isoquinoline
CID 54260071
3-(3,4-dihydro-2H-chromen-4-ylmethyl)piperidin-4-one
CID 114451510
(3aR,10bS)-2-phenyl-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
CID 67166354
(3aR,10bS)-10-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67168389
(3aR,10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67168438
(10bS)-10-fluoro-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67470966
9-methyl-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67166489
(4S)-4-iodo-3,4-dihydro-2H-chromene
CID 146562180
1-(3,4-dihydro-2H-chromen-4-yl)-5-pyrrolidin-3-ylimidazole
CID 114720100
3-(3,4-dihydro-2H-chromen-4-ylmethylsulfinylmethyl)azetidine
CID 113451582
(3aS,10bS)-7-bromo-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrole
CID 67167237

Frequently Asked Questions

What is the IUPAC name of (4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine?
The IUPAC name of (4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine (CID 165145899) is (4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine.
What is the SMILES notation for (4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine?
The canonical SMILES for (4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine is c1ccc2c(c1)OCC[C@H]1CNCC[C@H]21.
What is the InChIKey of (4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine?
The InChIKey is VJWXONJONOTYNM-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H17NO/c1-2-4-13-12(3-1)11-5-7-14-9-10(11)6-8-15-13/h1-4,10-11,14H,5-9H2/t10-,11-/m0/s1.
What are the key properties of (4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine?
(4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine has a molecular weight of 203.29 g/mol, XLogP of 2.16, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine is sourced from PubChem (CID 165145899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).