(2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol

C14H19NO2 — CID 15309796

IUPAC(2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol
SMILESO[C@H]1C[C@H]2CCCN2[C@H](c2ccccc2)CO1
InChIInChI=1S/C14H19NO2/c16-14-9-12-7-4-8-15(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14,16H,4,7-10H2/t12-,13+,14-/m1/s1
InChIKeyMDVFQCXBXLTYHY-HZSPNIEDSA-N
MW233.31 g/mol
LogP1.93
Rot. Bonds1

About (2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol

(2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol (PubChem CID 15309796) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol.

Molecular Properties

Compound Name(2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol
PubChem CID15309796
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol
SMILESO[C@H]1C[C@H]2CCCN2[C@H](c2ccccc2)CO1
InChIInChI=1S/C14H19NO2/c16-14-9-12-7-4-8-15(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14,16H,4,7-10H2/t12-,13+,14-/m1/s1
InChIKeyMDVFQCXBXLTYHY-HZSPNIEDSA-N
XLogP1.93
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,7aS)-3-phenyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]oxazole
CID 25229090
3-(2-phenylpyrrolidin-1-yl)cyclopentan-1-amine
CID 79468856
3-(2-phenylpyrrolidin-1-yl)azepane
CID 114218538
2-phenylpyrrolidin-1-amine;hydrochloride
CID 75360806
1-cyclobutyl-2-phenylpiperazine
CID 64931514
(3R,5R,8aS)-3,5-diphenyl-3,5,6,7,8,8a-hexahydro-2H-[1,3]oxazolo[3,2-a]pyridine
CID 100924252
1-(3-methylcyclohexyl)-2-phenylpiperazine
CID 64938818
(4S,9aR)-8-methylsulfonyl-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine
CID 134702071
4-(2-pyridin-3-ylpyrrolidin-1-yl)cyclohexan-1-ol
CID 114762411
ethyl (1S,3R,8R)-3-phenyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-1-carboxylate
CID 11889765
(2S)-1-cyclopropyl-2-phenylpiperidin-4-one
CID 125181070
benzyl (3S,7aR)-5-oxo-3-phenyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]oxazole-6-carboxylate
CID 10042687

Frequently Asked Questions

What is the IUPAC name of (2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol?
The IUPAC name of (2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol (CID 15309796) is (2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol.
What is the SMILES notation for (2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol?
The canonical SMILES for (2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol is O[C@H]1C[C@H]2CCCN2[C@H](c2ccccc2)CO1.
What is the InChIKey of (2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol?
The InChIKey is MDVFQCXBXLTYHY-HZSPNIEDSA-N. The full InChI is InChI=1S/C14H19NO2/c16-14-9-12-7-4-8-15(12)13(10-17-14)11-5-2-1-3-6-11/h1-3,5-6,12-14,16H,4,7-10H2/t12-,13+,14-/m1/s1.
What are the key properties of (2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol?
(2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol has a molecular weight of 233.31 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,9aR)-5-phenyl-1,2,4,5,7,8,9,9a-octahydropyrrolo[1,2-d][1,4]oxazepin-2-ol is sourced from PubChem (CID 15309796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).