7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole

C15H13FN4O — CID 164631968

IUPAC7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole
SMILESFc1cccc2nc(N3CCC[C@H]3c3ncccn3)oc12
InChIInChI=1S/C15H13FN4O/c16-10-4-1-5-11-13(10)21-15(19-11)20-9-2-6-12(20)14-17-7-3-8-18-14/h1,3-5,7-8,12H,2,6,9H2/t12-/m0/s1
InChIKeyWPPVZDVMAKITBB-LBPRGKRZSA-N
MW284.29 g/mol
LogP3.10
Rot. Bonds2

About 7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole

7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole (PubChem CID 164631968) has the molecular formula C15H13FN4O and a molecular weight of 284.29 g/mol. Its IUPAC name is 7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole
PubChem CID164631968
Molecular FormulaC15H13FN4O
Molecular Weight284.29 g/mol
Exact Mass284.11
IUPAC Name7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole
SMILESFc1cccc2nc(N3CCC[C@H]3c3ncccn3)oc12
InChIInChI=1S/C15H13FN4O/c16-10-4-1-5-11-13(10)21-15(19-11)20-9-2-6-12(20)14-17-7-3-8-18-14/h1,3-5,7-8,12H,2,6,9H2/t12-/m0/s1
InChIKeyWPPVZDVMAKITBB-LBPRGKRZSA-N
XLogP3.10
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole (CID 164631968) is 7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole is Fc1cccc2nc(N3CCC[C@H]3c3ncccn3)oc12.
What is the InChIKey of 7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole?
The InChIKey is WPPVZDVMAKITBB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H13FN4O/c16-10-4-1-5-11-13(10)21-15(19-11)20-9-2-6-12(20)14-17-7-3-8-18-14/h1,3-5,7-8,12H,2,6,9H2/t12-/m0/s1.
What are the key properties of 7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole?
7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole has a molecular weight of 284.29 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-[(2S)-2-pyrimidin-2-ylpyrrolidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 164631968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).