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

C12H15ClFNO2 — CID 66975743

IUPAC[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol
SMILESOC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c13-10-5-8(1-2-11(10)14)12-9(7-16)6-15-3-4-17-12/h1-2,5,9,12,15-16H,3-4,6-7H2/t9-,12-/m1/s1
InChIKeyKMRWOXQDKILGNS-BXKDBHETSA-N
MW259.71 g/mol
LogP1.75
Rot. Bonds2

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

[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol (PubChem CID 66975743) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol.

Molecular Properties

Compound Name[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol
PubChem CID66975743
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol
SMILESOC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H15ClFNO2/c13-10-5-8(1-2-11(10)14)12-9(7-16)6-15-3-4-17-12/h1-2,5,9,12,15-16H,3-4,6-7H2/t9-,12-/m1/s1
InChIKeyKMRWOXQDKILGNS-BXKDBHETSA-N
XLogP1.75
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol?
The IUPAC name of [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol (CID 66975743) is [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol.
What is the SMILES notation for [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol?
The canonical SMILES for [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol is OC[C@H]1CNCCO[C@@H]1c1ccc(F)c(Cl)c1.
What is the InChIKey of [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol?
The InChIKey is KMRWOXQDKILGNS-BXKDBHETSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c13-10-5-8(1-2-11(10)14)12-9(7-16)6-15-3-4-17-12/h1-2,5,9,12,15-16H,3-4,6-7H2/t9-,12-/m1/s1.
What are the key properties of [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol?
[(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol has a molecular weight of 259.71 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S)-7-(3-chloro-4-fluorophenyl)-1,4-oxazepan-6-yl]methanol is sourced from PubChem (CID 66975743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).