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

C21H22FN7O2 — CID 129057028

IUPAC(5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(N3CCNCC3)nc2)c(F)c1
InChIInChI=1S/C21H22FN7O2/c22-19-11-16(29-14-17(31-21(29)30)13-28-10-7-25-26-28)2-3-18(19)15-1-4-20(24-12-15)27-8-5-23-6-9-27/h1-4,7,10-12,17,23H,5-6,8-9,13-14H2/t17-/m0/s1
InChIKeyWAHNVPSRFMPMQP-KRWDZBQOSA-N
MW423.45 g/mol
LogP1.91
Rot. Bonds5

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

(5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (PubChem CID 129057028) has the molecular formula C21H22FN7O2 and a molecular weight of 423.45 g/mol. Its IUPAC name is (5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
PubChem CID129057028
Molecular FormulaC21H22FN7O2
Molecular Weight423.45 g/mol
Exact Mass423.18
IUPAC Name(5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(N3CCNCC3)nc2)c(F)c1
InChIInChI=1S/C21H22FN7O2/c22-19-11-16(29-14-17(31-21(29)30)13-28-10-7-25-26-28)2-3-18(19)15-1-4-20(24-12-15)27-8-5-23-6-9-27/h1-4,7,10-12,17,23H,5-6,8-9,13-14H2/t17-/m0/s1
InChIKeyWAHNVPSRFMPMQP-KRWDZBQOSA-N
XLogP1.91
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one (CID 129057028) is (5R)-3-[3-fluoro-4-(6-piperazin-1-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-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(N3CCNCC3)nc2)c(F)c1.
What is the InChIKey of (5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is WAHNVPSRFMPMQP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FN7O2/c22-19-11-16(29-14-17(31-21(29)30)13-28-10-7-25-26-28)2-3-18(19)15-1-4-20(24-12-15)27-8-5-23-6-9-27/h1-4,7,10-12,17,23H,5-6,8-9,13-14H2/t17-/m0/s1.
What are the key properties of (5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one?
(5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 423.45 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[3-fluoro-4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 129057028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).