(5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

C21H22FN7O3 — CID 73354050

IUPAC(5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(N3CCNOCC3)nc2)c(F)c1
InChIInChI=1S/C21H22FN7O3/c22-19-11-16(29-14-17(32-21(29)30)13-28-8-5-24-26-28)2-3-18(19)15-1-4-20(23-12-15)27-7-6-25-31-10-9-27/h1-5,8,11-12,17,25H,6-7,9-10,13-14H2/t17-/m0/s1
InChIKeyJILOQXGTXOEZSR-KRWDZBQOSA-N
MW439.45 g/mol
LogP1.85
Rot. Bonds5

About (5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one

(5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 73354050) has the molecular formula C21H22FN7O3 and a molecular weight of 439.45 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID73354050
Molecular FormulaC21H22FN7O3
Molecular Weight439.45 g/mol
Exact Mass439.18
IUPAC Name(5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(N3CCNOCC3)nc2)c(F)c1
InChIInChI=1S/C21H22FN7O3/c22-19-11-16(29-14-17(32-21(29)30)13-28-8-5-24-26-28)2-3-18(19)15-1-4-20(23-12-15)27-7-6-25-31-10-9-27/h1-5,8,11-12,17,25H,6-7,9-10,13-14H2/t17-/m0/s1
InChIKeyJILOQXGTXOEZSR-KRWDZBQOSA-N
XLogP1.85
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 73354050) is (5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(N3CCNOCC3)nc2)c(F)c1.
What is the InChIKey of (5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is JILOQXGTXOEZSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FN7O3/c22-19-11-16(29-14-17(32-21(29)30)13-28-8-5-24-26-28)2-3-18(19)15-1-4-20(23-12-15)27-7-6-25-31-10-9-27/h1-5,8,11-12,17,25H,6-7,9-10,13-14H2/t17-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 439.45 g/mol, XLogP of 1.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-[6-(1,2,5-oxadiazepan-5-yl)-3-pyridinyl]phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 73354050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).