(3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane

C13H18FNO — CID 175704161

IUPAC(3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane
SMILESCC1(C)CN[C@H](c2ccccc2F)COC1
InChIInChI=1S/C13H18FNO/c1-13(2)8-15-12(7-16-9-13)10-5-3-4-6-11(10)14/h3-6,12,15H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyWWXUECMZJLEFBI-LBPRGKRZSA-N
MW223.29 g/mol
LogP2.51
Rot. Bonds1

About (3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane

(3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane (PubChem CID 175704161) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is (3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name(3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane
PubChem CID175704161
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name(3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane
SMILESCC1(C)CN[C@H](c2ccccc2F)COC1
InChIInChI=1S/C13H18FNO/c1-13(2)8-15-12(7-16-9-13)10-5-3-4-6-11(10)14/h3-6,12,15H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyWWXUECMZJLEFBI-LBPRGKRZSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane?
The IUPAC name of (3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane (CID 175704161) is (3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane.
What is the SMILES notation for (3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane?
The canonical SMILES for (3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane is CC1(C)CN[C@H](c2ccccc2F)COC1.
What is the InChIKey of (3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane?
The InChIKey is WWXUECMZJLEFBI-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18FNO/c1-13(2)8-15-12(7-16-9-13)10-5-3-4-6-11(10)14/h3-6,12,15H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of (3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane?
(3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane has a molecular weight of 223.29 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2-fluorophenyl)-6,6-dimethyl-1,4-oxazepane is sourced from PubChem (CID 175704161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).