(3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one

C18H17F2NO2 — CID 54575143

IUPAC(3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one
SMILESO=C1C[C@@H](Cc2cc(F)ccc2F)N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C18H17F2NO2/c19-14-6-7-16(20)13(8-14)9-15-10-18(22)23-11-17(21-15)12-4-2-1-3-5-12/h1-8,15,17,21H,9-11H2/t15-,17-/m1/s1
InChIKeyHAGIQAQCOYVCEQ-NVXWUHKLSA-N
MW317.33 g/mol
LogP3.15
Rot. Bonds3

About (3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one

(3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one (PubChem CID 54575143) has the molecular formula C18H17F2NO2 and a molecular weight of 317.33 g/mol. Its IUPAC name is (3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one.

Molecular Properties

Compound Name(3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one
PubChem CID54575143
Molecular FormulaC18H17F2NO2
Molecular Weight317.33 g/mol
Exact Mass317.12
IUPAC Name(3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one
SMILESO=C1C[C@@H](Cc2cc(F)ccc2F)N[C@@H](c2ccccc2)CO1
InChIInChI=1S/C18H17F2NO2/c19-14-6-7-16(20)13(8-14)9-15-10-18(22)23-11-17(21-15)12-4-2-1-3-5-12/h1-8,15,17,21H,9-11H2/t15-,17-/m1/s1
InChIKeyHAGIQAQCOYVCEQ-NVXWUHKLSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2,5-difluorophenyl)methyl]pyrrolidin-2-one
CID 104687085
1-[(2,5-difluorophenyl)methyl]-3-phenylpiperazine
CID 64832271
(3R,5R)-3-methyl-5-phenylmorpholin-2-one
CID 15042724
4-[(2,5-difluorophenyl)methyl]cyclohexan-1-one
CID 83261542
(4R)-4-phenyl-1,3-oxazolidin-2-one;hydrochloride
CID 171184730
5-[(2,4-difluorophenyl)methyl]pyrrolidin-2-one
CID 104687134
(4S)-4-(2,5-difluorophenyl)-1,3-oxazinan-2-one
CID 171185621
(3R,5R)-3-[(3-fluorophenyl)methyl]-5-phenylpiperazin-2-one
CID 135364827
4-[(2,5-difluorophenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104504996
3-[(2,5-difluorophenyl)methylamino]pyrrolidine-2,5-dione
CID 63795507
(4R)-4-(4-fluorophenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184269
(5R)-3-(4-methylphenyl)-5-phenylmorpholin-2-one
CID 11818002

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one?
The IUPAC name of (3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one (CID 54575143) is (3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one.
What is the SMILES notation for (3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one?
The canonical SMILES for (3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one is O=C1C[C@@H](Cc2cc(F)ccc2F)N[C@@H](c2ccccc2)CO1.
What is the InChIKey of (3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one?
The InChIKey is HAGIQAQCOYVCEQ-NVXWUHKLSA-N. The full InChI is InChI=1S/C18H17F2NO2/c19-14-6-7-16(20)13(8-14)9-15-10-18(22)23-11-17(21-15)12-4-2-1-3-5-12/h1-8,15,17,21H,9-11H2/t15-,17-/m1/s1.
What are the key properties of (3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one?
(3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one has a molecular weight of 317.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(2,5-difluorophenyl)methyl]-3-phenyl-1,4-oxazepan-7-one is sourced from PubChem (CID 54575143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).