4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol

C19H22F2N2O2 — CID 102417416

IUPAC4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
SMILESOc1ccc(F)cc1CN1CCCN(Cc2cc(F)ccc2O)CC1
InChIInChI=1S/C19H22F2N2O2/c20-16-2-4-18(24)14(10-16)12-22-6-1-7-23(9-8-22)13-15-11-17(21)3-5-19(15)25/h2-5,10-11,24-25H,1,6-9,12-13H2
InChIKeyZZVVFEVUFFOLKT-UHFFFAOYSA-N
MW348.39 g/mol
LogP3.08
Rot. Bonds4

About 4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol

4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol (PubChem CID 102417416) has the molecular formula C19H22F2N2O2 and a molecular weight of 348.39 g/mol. Its IUPAC name is 4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol.

Molecular Properties

Compound Name4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
PubChem CID102417416
Molecular FormulaC19H22F2N2O2
Molecular Weight348.39 g/mol
Exact Mass348.16
IUPAC Name4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol
SMILESOc1ccc(F)cc1CN1CCCN(Cc2cc(F)ccc2O)CC1
InChIInChI=1S/C19H22F2N2O2/c20-16-2-4-18(24)14(10-16)12-22-6-1-7-23(9-8-22)13-15-11-17(21)3-5-19(15)25/h2-5,10-11,24-25H,1,6-9,12-13H2
InChIKeyZZVVFEVUFFOLKT-UHFFFAOYSA-N
XLogP3.08
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 53.08
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-fluoro-2-[[3-[(5-fluoro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71535785
4-fluoro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]phenol
CID 103947498
4-fluoro-2-[(4-propan-2-ylazepan-1-yl)methyl]phenol
CID 107701911
4-fluoro-2-[[3-(methylamino)piperidin-1-yl]methyl]phenol
CID 104869408
4-fluoro-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
CID 46840136
4-amino-2-(azetidin-1-ylmethyl)phenol
CID 130546739
4-fluoro-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]phenol
CID 104869103
4-chloro-2-[[3-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-diazinan-1-yl]methyl]phenol
CID 71536047
4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenol
CID 103947504
2-[(2,6-dimethylmorpholin-4-yl)methyl]-4-fluorophenol
CID 113356760
4-fluoro-2-[(3,4,5-trimethylpiperazin-1-yl)methyl]phenol
CID 104872388
4-fluoro-2-[(3-propoxypiperidin-1-yl)methyl]phenol
CID 103947572

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol?
The IUPAC name of 4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol (CID 102417416) is 4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol.
What is the SMILES notation for 4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol?
The canonical SMILES for 4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol is Oc1ccc(F)cc1CN1CCCN(Cc2cc(F)ccc2O)CC1.
What is the InChIKey of 4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol?
The InChIKey is ZZVVFEVUFFOLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O2/c20-16-2-4-18(24)14(10-16)12-22-6-1-7-23(9-8-22)13-15-11-17(21)3-5-19(15)25/h2-5,10-11,24-25H,1,6-9,12-13H2.
What are the key properties of 4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol?
4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol has a molecular weight of 348.39 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[4-[(5-fluoro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenol is sourced from PubChem (CID 102417416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).