6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane

C13H18FNO — CID 82287149

IUPAC6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane
SMILESCC1(Cc2ccc(F)cc2)CNCCOC1
InChIInChI=1S/C13H18FNO/c1-13(9-15-6-7-16-10-13)8-11-2-4-12(14)5-3-11/h2-5,15H,6-10H2,1H3
InChIKeyWCDQQRDGRPVKDF-UHFFFAOYSA-N
MW223.29 g/mol
LogP1.99
Rot. Bonds2

About 6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane

6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane (PubChem CID 82287149) has the molecular formula C13H18FNO and a molecular weight of 223.29 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane
PubChem CID82287149
Molecular FormulaC13H18FNO
Molecular Weight223.29 g/mol
Exact Mass223.14
IUPAC Name6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane
SMILESCC1(Cc2ccc(F)cc2)CNCCOC1
InChIInChI=1S/C13H18FNO/c1-13(9-15-6-7-16-10-13)8-11-2-4-12(14)5-3-11/h2-5,15H,6-10H2,1H3
InChIKeyWCDQQRDGRPVKDF-UHFFFAOYSA-N
XLogP1.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane (CID 82287149) is 6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane is CC1(Cc2ccc(F)cc2)CNCCOC1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane?
The InChIKey is WCDQQRDGRPVKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO/c1-13(9-15-6-7-16-10-13)8-11-2-4-12(14)5-3-11/h2-5,15H,6-10H2,1H3.
What are the key properties of 6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane?
6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane has a molecular weight of 223.29 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-6-methyl-1,4-oxazepane is sourced from PubChem (CID 82287149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).