(5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one

C14H15BrF3NO2 — CID 58562968

IUPAC(5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one
SMILESCC1(C)OCC(=O)N[C@](C)(c2cc(Br)ccc2F)C1(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-12(2)14(17,18)13(3,19-11(20)7-21-12)9-6-8(15)4-5-10(9)16/h4-6H,7H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyIHHFQPWTHSOORN-CYBMUJFWSA-N
MW366.18 g/mol
LogP3.36
Rot. Bonds1

About (5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one

(5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one (PubChem CID 58562968) has the molecular formula C14H15BrF3NO2 and a molecular weight of 366.18 g/mol. Its IUPAC name is (5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one.

Molecular Properties

Compound Name(5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one
PubChem CID58562968
Molecular FormulaC14H15BrF3NO2
Molecular Weight366.18 g/mol
Exact Mass365.02
IUPAC Name(5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one
SMILESCC1(C)OCC(=O)N[C@](C)(c2cc(Br)ccc2F)C1(F)F
InChIInChI=1S/C14H15BrF3NO2/c1-12(2)14(17,18)13(3,19-11(20)7-21-12)9-6-8(15)4-5-10(9)16/h4-6H,7H2,1-3H3,(H,19,20)/t13-/m1/s1
InChIKeyIHHFQPWTHSOORN-CYBMUJFWSA-N
XLogP3.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.18
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one?
The IUPAC name of (5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one (CID 58562968) is (5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one.
What is the SMILES notation for (5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one?
The canonical SMILES for (5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one is CC1(C)OCC(=O)N[C@](C)(c2cc(Br)ccc2F)C1(F)F.
What is the InChIKey of (5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one?
The InChIKey is IHHFQPWTHSOORN-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H15BrF3NO2/c1-12(2)14(17,18)13(3,19-11(20)7-21-12)9-6-8(15)4-5-10(9)16/h4-6H,7H2,1-3H3,(H,19,20)/t13-/m1/s1.
What are the key properties of (5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one?
(5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one has a molecular weight of 366.18 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(5-bromo-2-fluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one is sourced from PubChem (CID 58562968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).