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

C18H20FNO2 — CID 99782512

IUPAC[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol
SMILESOCc1cccc(CN[C@@H]2CCCOc3cc(F)ccc32)c1
InChIInChI=1S/C18H20FNO2/c19-15-6-7-16-17(5-2-8-22-18(16)10-15)20-11-13-3-1-4-14(9-13)12-21/h1,3-4,6-7,9-10,17,20-21H,2,5,8,11-12H2/t17-/m1/s1
InChIKeyNZVDIQNHZKRLJU-QGZVFWFLSA-N
MW301.36 g/mol
LogP3.32
Rot. Bonds4

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

[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol (PubChem CID 99782512) has the molecular formula C18H20FNO2 and a molecular weight of 301.36 g/mol. Its IUPAC name is [3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol.

Molecular Properties

Compound Name[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol
PubChem CID99782512
Molecular FormulaC18H20FNO2
Molecular Weight301.36 g/mol
Exact Mass301.15
IUPAC Name[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol
SMILESOCc1cccc(CN[C@@H]2CCCOc3cc(F)ccc32)c1
InChIInChI=1S/C18H20FNO2/c19-15-6-7-16-17(5-2-8-22-18(16)10-15)20-11-13-3-1-4-14(9-13)12-21/h1,3-4,6-7,9-10,17,20-21H,2,5,8,11-12H2/t17-/m1/s1
InChIKeyNZVDIQNHZKRLJU-QGZVFWFLSA-N
XLogP3.32
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol?
The IUPAC name of [3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol (CID 99782512) is [3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol.
What is the SMILES notation for [3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol?
The canonical SMILES for [3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol is OCc1cccc(CN[C@@H]2CCCOc3cc(F)ccc32)c1.
What is the InChIKey of [3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol?
The InChIKey is NZVDIQNHZKRLJU-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20FNO2/c19-15-6-7-16-17(5-2-8-22-18(16)10-15)20-11-13-3-1-4-14(9-13)12-21/h1,3-4,6-7,9-10,17,20-21H,2,5,8,11-12H2/t17-/m1/s1.
What are the key properties of [3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol?
[3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol has a molecular weight of 301.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(5R)-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]methyl]phenyl]methanol is sourced from PubChem (CID 99782512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).