2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol

C15H21FN2O2 — CID 115951720

IUPAC2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol
SMILESOc1c(F)cccc1CNCC1CN2CCCC2CO1
InChIInChI=1S/C15H21FN2O2/c16-14-5-1-3-11(15(14)19)7-17-8-13-9-18-6-2-4-12(18)10-20-13/h1,3,5,12-13,17,19H,2,4,6-10H2
InChIKeyXATLQAJHGYNRGK-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.48
Rot. Bonds4

About 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol

2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol (PubChem CID 115951720) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol.

Molecular Properties

Compound Name2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol
PubChem CID115951720
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol
SMILESOc1c(F)cccc1CNCC1CN2CCCC2CO1
InChIInChI=1S/C15H21FN2O2/c16-14-5-1-3-11(15(14)19)7-17-8-13-9-18-6-2-4-12(18)10-20-13/h1,3,5,12-13,17,19H,2,4,6-10H2
InChIKeyXATLQAJHGYNRGK-UHFFFAOYSA-N
XLogP1.48
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol
CID 79832784
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(2-bromophenyl)methyl]methanamine
CID 78943223
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]benzamide
CID 79082416
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine
CID 106263550
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(4-bromo-2-chlorophenyl)methyl]methanamine
CID 115653463
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(5-ethylthiophen-2-yl)methyl]methanamine
CID 78952231
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
CID 79082499
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-(2,3-difluorophenyl)ethanamine
CID 103924783
4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480507
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 78943292
2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)ethyl]benzene-1,3-diol
CID 107711061
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 78942849

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol?
The IUPAC name of 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol (CID 115951720) is 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol.
What is the SMILES notation for 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol?
The canonical SMILES for 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol is Oc1c(F)cccc1CNCC1CN2CCCC2CO1.
What is the InChIKey of 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol?
The InChIKey is XATLQAJHGYNRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c16-14-5-1-3-11(15(14)19)7-17-8-13-9-18-6-2-4-12(18)10-20-13/h1,3,5,12-13,17,19H,2,4,6-10H2.
What are the key properties of 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol?
2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol has a molecular weight of 280.34 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol is sourced from PubChem (CID 115951720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).