(2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine

C7H12FNO2 — CID 90354314

IUPAC(2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine
SMILESCOC1=NC[C@@H](CF)OCC1
InChIInChI=1S/C7H12FNO2/c1-10-7-2-3-11-6(4-8)5-9-7/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyBFXZRJKPWCQWEA-ZCFIWIBFSA-N
MW161.18 g/mol
LogP0.79
Rot. Bonds1

About (2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine

(2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine (PubChem CID 90354314) has the molecular formula C7H12FNO2 and a molecular weight of 161.18 g/mol. Its IUPAC name is (2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine.

Molecular Properties

Compound Name(2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine
PubChem CID90354314
Molecular FormulaC7H12FNO2
Molecular Weight161.18 g/mol
Exact Mass161.09
IUPAC Name(2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine
SMILESCOC1=NC[C@@H](CF)OCC1
InChIInChI=1S/C7H12FNO2/c1-10-7-2-3-11-6(4-8)5-9-7/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyBFXZRJKPWCQWEA-ZCFIWIBFSA-N
XLogP0.79
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine?
The IUPAC name of (2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine (CID 90354314) is (2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine.
What is the SMILES notation for (2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine?
The canonical SMILES for (2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine is COC1=NC[C@@H](CF)OCC1.
What is the InChIKey of (2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine?
The InChIKey is BFXZRJKPWCQWEA-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12FNO2/c1-10-7-2-3-11-6(4-8)5-9-7/h6H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of (2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine?
(2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine has a molecular weight of 161.18 g/mol, XLogP of 0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(fluoromethyl)-5-methoxy-2,3,6,7-tetrahydro-1,4-oxazepine is sourced from PubChem (CID 90354314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).