1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

C21H18F2N6O2 — CID 153429748

IUPAC1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1nc2ccccc2o1)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2
InChIInChI=1S/C21H18F2N6O2/c22-18(23)14-9-16(29-21(27-14)24-10-25-29)12-7-5-11-6-8-15(12)28(11)20(30)19-26-13-3-1-2-4-17(13)31-19/h1-4,9-12,15,18H,5-8H2/t11-,12-,15-/m0/s1
InChIKeyTZTGMCSPCXTEGF-HUBLWGQQSA-N
MW424.41 g/mol
LogP3.75
Rot. Bonds3

About 1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone

1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (PubChem CID 153429748) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.

Molecular Properties

Compound Name1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
PubChem CID153429748
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone
SMILESO=C(c1nc2ccccc2o1)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2
InChIInChI=1S/C21H18F2N6O2/c22-18(23)14-9-16(29-21(27-14)24-10-25-29)12-7-5-11-6-8-15(12)28(11)20(30)19-26-13-3-1-2-4-17(13)31-19/h1-4,9-12,15,18H,5-8H2/t11-,12-,15-/m0/s1
InChIKeyTZTGMCSPCXTEGF-HUBLWGQQSA-N
XLogP3.75
TPSA89.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The IUPAC name of 1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone (CID 153429748) is 1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone.
What is the SMILES notation for 1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The canonical SMILES for 1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is O=C(c1nc2ccccc2o1)N1[C@H]2CC[C@H](c3cc(C(F)F)nc4ncnn34)[C@@H]1CC2.
What is the InChIKey of 1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
The InChIKey is TZTGMCSPCXTEGF-HUBLWGQQSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c22-18(23)14-9-16(29-21(27-14)24-10-25-29)12-7-5-11-6-8-15(12)28(11)20(30)19-26-13-3-1-2-4-17(13)31-19/h1-4,9-12,15,18H,5-8H2/t11-,12-,15-/m0/s1.
What are the key properties of 1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone?
1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone has a molecular weight of 424.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-yl-[(1S,2S,5S)-2-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-8-azabicyclo[3.2.1]octan-8-yl]methanone is sourced from PubChem (CID 153429748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).