(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one

C19H19F2N5O3 — CID 15941507

IUPAC(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESC#Cc1cn(C[C@H]2CN(c3cc(F)c(N4CCCOCC4)c(F)c3)C(=O)O2)nn1
InChIInChI=1S/C19H19F2N5O3/c1-2-13-10-25(23-22-13)11-15-12-26(19(27)29-15)14-8-16(20)18(17(21)9-14)24-4-3-6-28-7-5-24/h1,8-10,15H,3-7,11-12H2/t15-/m0/s1
InChIKeyNFEKVYLFRFCSBF-HNNXBMFYSA-N
MW403.39 g/mol
LogP1.79
Rot. Bonds4

About (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one

(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (PubChem CID 15941507) has the molecular formula C19H19F2N5O3 and a molecular weight of 403.39 g/mol. Its IUPAC name is (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
PubChem CID15941507
Molecular FormulaC19H19F2N5O3
Molecular Weight403.39 g/mol
Exact Mass403.15
IUPAC Name(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one
SMILESC#Cc1cn(C[C@H]2CN(c3cc(F)c(N4CCCOCC4)c(F)c3)C(=O)O2)nn1
InChIInChI=1S/C19H19F2N5O3/c1-2-13-10-25(23-22-13)11-15-12-26(19(27)29-15)14-8-16(20)18(17(21)9-14)24-4-3-6-28-7-5-24/h1,8-10,15H,3-7,11-12H2/t15-/m0/s1
InChIKeyNFEKVYLFRFCSBF-HNNXBMFYSA-N
XLogP1.79
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one (CID 15941507) is (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is C#Cc1cn(C[C@H]2CN(c3cc(F)c(N4CCCOCC4)c(F)c3)C(=O)O2)nn1.
What is the InChIKey of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is NFEKVYLFRFCSBF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19F2N5O3/c1-2-13-10-25(23-22-13)11-15-12-26(19(27)29-15)14-8-16(20)18(17(21)9-14)24-4-3-6-28-7-5-24/h1,8-10,15H,3-7,11-12H2/t15-/m0/s1.
What are the key properties of (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one?
(5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 403.39 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3,5-difluoro-4-(1,4-oxazepan-4-yl)phenyl]-5-[(4-ethynyltriazol-1-yl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 15941507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).