(4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone

C13H16FNO3 — CID 75367686

IUPAC(4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone
SMILESCO[C@H]1COCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H16FNO3/c1-17-12-8-15(6-7-18-9-12)13(16)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3/t12-/m1/s1
InChIKeyIVVTWXRMYIASCM-GFCCVEGCSA-N
MW253.27 g/mol
LogP1.31
Rot. Bonds2

About (4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone

(4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone (PubChem CID 75367686) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone
PubChem CID75367686
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone
SMILESCO[C@H]1COCCN(C(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C13H16FNO3/c1-17-12-8-15(6-7-18-9-12)13(16)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3/t12-/m1/s1
InChIKeyIVVTWXRMYIASCM-GFCCVEGCSA-N
XLogP1.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone?
The IUPAC name of (4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone (CID 75367686) is (4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for (4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for (4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone is CO[C@H]1COCCN(C(=O)c2ccc(F)cc2)C1.
What is the InChIKey of (4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone?
The InChIKey is IVVTWXRMYIASCM-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-17-12-8-15(6-7-18-9-12)13(16)10-2-4-11(14)5-3-10/h2-5,12H,6-9H2,1H3/t12-/m1/s1.
What are the key properties of (4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone?
(4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone has a molecular weight of 253.27 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)-[(6R)-6-methoxy-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 75367686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).