(5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

C17H25FN2O2 — CID 125184776

IUPAC(5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCOCCN1CCO[C@H]2CN(c3cccc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C17H25FN2O2/c1-21-9-7-19-8-10-22-17-13-20(6-5-14(17)12-19)16-4-2-3-15(18)11-16/h2-4,11,14,17H,5-10,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyNMPVEYKURBRXRO-PBHICJAKSA-N
MW308.40 g/mol
LogP2.00
Rot. Bonds4

About (5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine

(5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (PubChem CID 125184776) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is (5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
PubChem CID125184776
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name(5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine
SMILESCOCCN1CCO[C@H]2CN(c3cccc(F)c3)CC[C@@H]2C1
InChIInChI=1S/C17H25FN2O2/c1-21-9-7-19-8-10-22-17-13-20(6-5-14(17)12-19)16-4-2-3-15(18)11-16/h2-4,11,14,17H,5-10,12-13H2,1H3/t14-,17+/m1/s1
InChIKeyNMPVEYKURBRXRO-PBHICJAKSA-N
XLogP2.00
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine with MolForge

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Related Compounds

1-[4-(o-Fluorophenyl)-1-piperazinyl]-3-(tert-pentyloxy)-2-propanol
CID 16958211
7-(Cyclohexylmethyl)-1-(3-fluorophenyl)-1,7-diazaspiro[3.5]non-3-yl methyl ether
CID 91923671
(5aR,9aR)-8-(oxan-4-ylmethyl)-4-phenyl-3,5a,6,7,9,9a-hexahydro-2H-pyrido[4,3-f][1,4]oxazepin-5-one
CID 97419351
2-[8-(3-Fluorophenyl)-1-oxa-4,8-diazaspiro[5.5]undecan-4-yl]ethanol
CID 118745428
1-[1-(3-Fluorophenyl)-3-methoxy-1,7-diazaspiro[3.5]nonan-7-YL]-3-methylbutan-1-one
CID 124048381
1-(3-Fluorophenyl)-3-methoxy-7-(oxan-4-yl)-1,7-diazaspiro[3.5]nonane
CID 124048423
1-(2-Fluorophenyl)-4-methoxypiperidine
CID 15403847
aniline, N-benzyl-N-[2-(N-methyl)piperidinium]ethyl-
CID 171384405
1-Butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
1-(1,1-Dimethylpropoxy)-3-[4-(4-fluorophenyl)-1-piperazinyl]-2-propanol dihydrochloride
CID 16958209
(S)-3-butoxy-1-[4-(o-fluorophenyl)-1-piperazinyl]-2-propanol
CID 42588270
1'-(3,4-Difluorophenyl)-3-propoxy-1,4'-bipiperidine
CID 45931003

Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The IUPAC name of (5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine (CID 125184776) is (5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine.
What is the SMILES notation for (5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The canonical SMILES for (5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is COCCN1CCO[C@H]2CN(c3cccc(F)c3)CC[C@@H]2C1.
What is the InChIKey of (5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
The InChIKey is NMPVEYKURBRXRO-PBHICJAKSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-21-9-7-19-8-10-22-17-13-20(6-5-14(17)12-19)16-4-2-3-15(18)11-16/h2-4,11,14,17H,5-10,12-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of (5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine?
(5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine has a molecular weight of 308.40 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-(3-fluorophenyl)-4-(2-methoxyethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepine is sourced from PubChem (CID 125184776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).