(5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one

C14H17BrFNO2 — CID 58563092

IUPAC(5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one
SMILESCC1(C)C[C@@](C)(c2cc(Br)ccc2F)NC(=O)CO1
InChIInChI=1S/C14H17BrFNO2/c1-13(2)8-14(3,17-12(18)7-19-13)10-6-9(15)4-5-11(10)16/h4-6H,7-8H2,1-3H3,(H,17,18)/t14-/m0/s1
InChIKeyQGHOABGANXWQBP-AWEZNQCLSA-N
MW330.20 g/mol
LogP3.12
Rot. Bonds1

About (5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one

(5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one (PubChem CID 58563092) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is (5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one.

Molecular Properties

Compound Name(5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one
PubChem CID58563092
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name(5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one
SMILESCC1(C)C[C@@](C)(c2cc(Br)ccc2F)NC(=O)CO1
InChIInChI=1S/C14H17BrFNO2/c1-13(2)8-14(3,17-12(18)7-19-13)10-6-9(15)4-5-11(10)16/h4-6H,7-8H2,1-3H3,(H,17,18)/t14-/m0/s1
InChIKeyQGHOABGANXWQBP-AWEZNQCLSA-N
XLogP3.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one?
The IUPAC name of (5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one (CID 58563092) is (5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one.
What is the SMILES notation for (5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one?
The canonical SMILES for (5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one is CC1(C)C[C@@](C)(c2cc(Br)ccc2F)NC(=O)CO1.
What is the InChIKey of (5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one?
The InChIKey is QGHOABGANXWQBP-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-13(2)8-14(3,17-12(18)7-19-13)10-6-9(15)4-5-11(10)16/h4-6H,7-8H2,1-3H3,(H,17,18)/t14-/m0/s1.
What are the key properties of (5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one?
(5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one has a molecular weight of 330.20 g/mol, XLogP of 3.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(5-bromo-2-fluorophenyl)-5,7,7-trimethyl-1,4-oxazepan-3-one is sourced from PubChem (CID 58563092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).