4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol

C16H22FNO3 — CID 99777281

IUPAC4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol
SMILESOC1(CN[C@@H]2CCCOc3cc(F)ccc32)CCOCC1
InChIInChI=1S/C16H22FNO3/c17-12-3-4-13-14(2-1-7-21-15(13)10-12)18-11-16(19)5-8-20-9-6-16/h3-4,10,14,18-19H,1-2,5-9,11H2/t14-/m1/s1
InChIKeyWEBIWKHZMYLNPI-CQSZACIVSA-N
MW295.35 g/mol
LogP2.17
Rot. Bonds3

About 4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol

4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol (PubChem CID 99777281) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol
PubChem CID99777281
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol
SMILESOC1(CN[C@@H]2CCCOc3cc(F)ccc32)CCOCC1
InChIInChI=1S/C16H22FNO3/c17-12-3-4-13-14(2-1-7-21-15(13)10-12)18-11-16(19)5-8-20-9-6-16/h3-4,10,14,18-19H,1-2,5-9,11H2/t14-/m1/s1
InChIKeyWEBIWKHZMYLNPI-CQSZACIVSA-N
XLogP2.17
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thian-4-ol
CID 99777283
(3R)-3-[[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]thiolan-3-ol
CID 99820729
(5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 99853403
[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol
CID 99782512
4-[(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)methyl]oxan-4-ol
CID 81131273
(1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol
CID 99777272
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 110013521
4-[[[3-(4-fluorophenyl)cyclobutyl]amino]methyl]oxan-4-ol
CID 81130345
7-fluoro-N-(7-oxaspiro[3.5]nonan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 136551922
(5R)-8-fluoro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 99820761
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 86814946

Frequently Asked Questions

What is the IUPAC name of 4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol (CID 99777281) is 4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol is OC1(CN[C@@H]2CCCOc3cc(F)ccc32)CCOCC1.
What is the InChIKey of 4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol?
The InChIKey is WEBIWKHZMYLNPI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H22FNO3/c17-12-3-4-13-14(2-1-7-21-15(13)10-12)18-11-16(19)5-8-20-9-6-16/h3-4,10,14,18-19H,1-2,5-9,11H2/t14-/m1/s1.
What are the key properties of 4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol?
4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol has a molecular weight of 295.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol is sourced from PubChem (CID 99777281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).