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

C14H14BrF4NO2 — CID 58563115

IUPAC(5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one
SMILESCC1(C)OCC(=O)N[C@](C)(c2cc(Br)c(F)cc2F)C1(F)F
InChIInChI=1S/C14H14BrF4NO2/c1-12(2)14(18,19)13(3,20-11(21)6-22-12)7-4-8(15)10(17)5-9(7)16/h4-5H,6H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyLPMSDBLFYSNXTE-CYBMUJFWSA-N
MW384.17 g/mol
LogP3.50
Rot. Bonds1

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

(5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one (PubChem CID 58563115) has the molecular formula C14H14BrF4NO2 and a molecular weight of 384.17 g/mol. Its IUPAC name is (5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one.

Molecular Properties

Compound Name(5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one
PubChem CID58563115
Molecular FormulaC14H14BrF4NO2
Molecular Weight384.17 g/mol
Exact Mass383.01
IUPAC Name(5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one
SMILESCC1(C)OCC(=O)N[C@](C)(c2cc(Br)c(F)cc2F)C1(F)F
InChIInChI=1S/C14H14BrF4NO2/c1-12(2)14(18,19)13(3,20-11(21)6-22-12)7-4-8(15)10(17)5-9(7)16/h4-5H,6H2,1-3H3,(H,20,21)/t13-/m1/s1
InChIKeyLPMSDBLFYSNXTE-CYBMUJFWSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.17
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one?
The IUPAC name of (5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one (CID 58563115) is (5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one.
What is the SMILES notation for (5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one?
The canonical SMILES for (5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one is CC1(C)OCC(=O)N[C@](C)(c2cc(Br)c(F)cc2F)C1(F)F.
What is the InChIKey of (5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one?
The InChIKey is LPMSDBLFYSNXTE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14BrF4NO2/c1-12(2)14(18,19)13(3,20-11(21)6-22-12)7-4-8(15)10(17)5-9(7)16/h4-5H,6H2,1-3H3,(H,20,21)/t13-/m1/s1.
What are the key properties of (5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one?
(5R)-5-(5-bromo-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one has a molecular weight of 384.17 g/mol, XLogP of 3.50, 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-2,4-difluorophenyl)-6,6-difluoro-5,7,7-trimethyl-1,4-oxazepan-3-one is sourced from PubChem (CID 58563115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).