[(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol

C19H21ClFNO2 — CID 134961197

IUPAC[(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccccc2)CCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFNO2/c20-17-7-6-15(10-18(17)21)19-16(13-23)12-22(8-9-24-19)11-14-4-2-1-3-5-14/h1-7,10,16,19,23H,8-9,11-13H2/t16-,19-/m0/s1
InChIKeyVNNGTQWCWBMSLP-LPHOPBHVSA-N
MW349.83 g/mol
LogP3.66
Rot. Bonds4

About [(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol

[(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol (PubChem CID 134961197) has the molecular formula C19H21ClFNO2 and a molecular weight of 349.83 g/mol. Its IUPAC name is [(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol.

Molecular Properties

Compound Name[(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol
PubChem CID134961197
Molecular FormulaC19H21ClFNO2
Molecular Weight349.83 g/mol
Exact Mass349.12
IUPAC Name[(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccccc2)CCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H21ClFNO2/c20-17-7-6-15(10-18(17)21)19-16(13-23)12-22(8-9-24-19)11-14-4-2-1-3-5-14/h1-7,10,16,19,23H,8-9,11-13H2/t16-,19-/m0/s1
InChIKeyVNNGTQWCWBMSLP-LPHOPBHVSA-N
XLogP3.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.83
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol?
The IUPAC name of [(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol (CID 134961197) is [(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol.
What is the SMILES notation for [(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol?
The canonical SMILES for [(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol is OC[C@@H]1CN(Cc2ccccc2)CCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of [(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol?
The InChIKey is VNNGTQWCWBMSLP-LPHOPBHVSA-N. The full InChI is InChI=1S/C19H21ClFNO2/c20-17-7-6-15(10-18(17)21)19-16(13-23)12-22(8-9-24-19)11-14-4-2-1-3-5-14/h1-7,10,16,19,23H,8-9,11-13H2/t16-,19-/m0/s1.
What are the key properties of [(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol?
[(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol has a molecular weight of 349.83 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,7R)-4-benzyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methanol is sourced from PubChem (CID 134961197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).