(1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol

C16H18FNO3 — CID 99777272

IUPAC(1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol
SMILESO[C@H](CN[C@H]1CCCOc2cc(F)ccc21)c1ccco1
InChIInChI=1S/C16H18FNO3/c17-11-5-6-12-13(3-1-7-21-16(12)9-11)18-10-14(19)15-4-2-8-20-15/h2,4-6,8-9,13-14,18-19H,1,3,7,10H2/t13-,14+/m0/s1
InChIKeyMUVOVEAYRGTMJS-UONOGXRCSA-N
MW291.32 g/mol
LogP2.96
Rot. Bonds4

About (1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol

(1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol (PubChem CID 99777272) has the molecular formula C16H18FNO3 and a molecular weight of 291.32 g/mol. Its IUPAC name is (1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol.

Molecular Properties

Compound Name(1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol
PubChem CID99777272
Molecular FormulaC16H18FNO3
Molecular Weight291.32 g/mol
Exact Mass291.13
IUPAC Name(1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol
SMILESO[C@H](CN[C@H]1CCCOc2cc(F)ccc21)c1ccco1
InChIInChI=1S/C16H18FNO3/c17-11-5-6-12-13(3-1-7-21-16(12)9-11)18-10-14(19)15-4-2-8-20-15/h2,4-6,8-9,13-14,18-19H,1,3,7,10H2/t13-,14+/m0/s1
InChIKeyMUVOVEAYRGTMJS-UONOGXRCSA-N
XLogP2.96
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol with MolForge

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Related Compounds

[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol
CID 99782512
4-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]oxan-4-ol
CID 99777281
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 110013521
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
8-fluoro-N-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81482118
2-[(4-bromo-2,3-dihydro-1H-inden-1-yl)amino]-1-(furan-2-yl)ethanol
CID 75471523
(1R)-2-[[(1R)-4-bromo-2,3-dihydro-1H-inden-1-yl]amino]-1-(furan-2-yl)ethanol
CID 97110413
(5S)-8-fluoro-N-[(4-methylsulfanyloxan-4-yl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 99853403
(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
2-[(2,3-dimethylcyclohexyl)amino]-1-(furan-2-yl)ethanol
CID 55025032

Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol?
The IUPAC name of (1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol (CID 99777272) is (1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol.
What is the SMILES notation for (1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol?
The canonical SMILES for (1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol is O[C@H](CN[C@H]1CCCOc2cc(F)ccc21)c1ccco1.
What is the InChIKey of (1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol?
The InChIKey is MUVOVEAYRGTMJS-UONOGXRCSA-N. The full InChI is InChI=1S/C16H18FNO3/c17-11-5-6-12-13(3-1-7-21-16(12)9-11)18-10-14(19)15-4-2-8-20-15/h2,4-6,8-9,13-14,18-19H,1,3,7,10H2/t13-,14+/m0/s1.
What are the key properties of (1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol?
(1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol has a molecular weight of 291.32 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[(5S)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]-1-(furan-2-yl)ethanol is sourced from PubChem (CID 99777272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).