1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol

C17H23F2NO3 — CID 109397493

IUPAC1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol
SMILESCOC1CCC2OCCN(CC(O)c3ccc(F)c(F)c3)C2C1
InChIInChI=1S/C17H23F2NO3/c1-22-12-3-5-17-15(9-12)20(6-7-23-17)10-16(21)11-2-4-13(18)14(19)8-11/h2,4,8,12,15-17,21H,3,5-7,9-10H2,1H3
InChIKeyMMYPLDCAUPZBAG-UHFFFAOYSA-N
MW327.37 g/mol
LogP2.27
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol

1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol (PubChem CID 109397493) has the molecular formula C17H23F2NO3 and a molecular weight of 327.37 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol
PubChem CID109397493
Molecular FormulaC17H23F2NO3
Molecular Weight327.37 g/mol
Exact Mass327.16
IUPAC Name1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol
SMILESCOC1CCC2OCCN(CC(O)c3ccc(F)c(F)c3)C2C1
InChIInChI=1S/C17H23F2NO3/c1-22-12-3-5-17-15(9-12)20(6-7-23-17)10-16(21)11-2-4-13(18)14(19)8-11/h2,4,8,12,15-17,21H,3,5-7,9-10H2,1H3
InChIKeyMMYPLDCAUPZBAG-UHFFFAOYSA-N
XLogP2.27
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol with MolForge

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Related Compounds

(1S)-2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-(3,4-difluorophenyl)ethanol
CID 124786656
1-(3,4-difluorophenyl)-2-(3-ethylmorpholin-4-yl)ethanol
CID 111382198
5-[(3,4-difluorophenyl)methyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131643381
[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone
CID 124840951
(1S)-2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 100890762
(1R)-1-(3,4-difluorophenyl)-2-[(2S)-2-[(1S)-1-hydroxyethyl]piperidin-1-yl]ethanol
CID 95303642
(1R)-1-(3,4-difluorophenyl)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanol
CID 95334420
1-(3,4-difluorophenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165377
1-(3,4-difluorophenyl)-2-[(2-methyloxan-4-yl)amino]ethanol
CID 103910298
(2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone
CID 99852708
1-(3,4-difluorophenyl)-2-[2-(5-methylfuran-2-yl)morpholin-4-yl]ethanol
CID 109397553
1-[(4aR,6S,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
CID 99108063

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol?
The IUPAC name of 1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol (CID 109397493) is 1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol is COC1CCC2OCCN(CC(O)c3ccc(F)c(F)c3)C2C1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol?
The InChIKey is MMYPLDCAUPZBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2NO3/c1-22-12-3-5-17-15(9-12)20(6-7-23-17)10-16(21)11-2-4-13(18)14(19)8-11/h2,4,8,12,15-17,21H,3,5-7,9-10H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol?
1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol has a molecular weight of 327.37 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-(6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethanol is sourced from PubChem (CID 109397493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).