[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol

C25H22FN5O5S — CID 162477319

IUPAC[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol
SMILESO=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc4c3OCCNC4)nc2C1
InChIInChI=1S/C25H22FN5O5S/c26-20-10-17(4-5-18(20)25-28-7-9-36-25)37(33,34)31-13-16-12-29-24(30-21(16)14-31)22(32)19-3-1-2-15-11-27-6-8-35-23(15)19/h1-5,7,9-10,12,22,27,32H,6,8,11,13-14H2
InChIKeyLFIHCYRTZONWLJ-UHFFFAOYSA-N
MW523.55 g/mol
LogP2.54
Rot. Bonds5

About [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol

[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol (PubChem CID 162477319) has the molecular formula C25H22FN5O5S and a molecular weight of 523.55 g/mol. Its IUPAC name is [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol.

Molecular Properties

Compound Name[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol
PubChem CID162477319
Molecular FormulaC25H22FN5O5S
Molecular Weight523.55 g/mol
Exact Mass523.13
IUPAC Name[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol
SMILESO=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc4c3OCCNC4)nc2C1
InChIInChI=1S/C25H22FN5O5S/c26-20-10-17(4-5-18(20)25-28-7-9-36-25)37(33,34)31-13-16-12-29-24(30-21(16)14-31)22(32)19-3-1-2-15-11-27-6-8-35-23(15)19/h1-5,7,9-10,12,22,27,32H,6,8,11,13-14H2
InChIKeyLFIHCYRTZONWLJ-UHFFFAOYSA-N
XLogP2.54
TPSA130.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol?
The IUPAC name of [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol (CID 162477319) is [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol.
What is the SMILES notation for [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol?
The canonical SMILES for [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol is O=S(=O)(c1ccc(-c2ncco2)c(F)c1)N1Cc2cnc(C(O)c3cccc4c3OCCNC4)nc2C1.
What is the InChIKey of [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol?
The InChIKey is LFIHCYRTZONWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O5S/c26-20-10-17(4-5-18(20)25-28-7-9-36-25)37(33,34)31-13-16-12-29-24(30-21(16)14-31)22(32)19-3-1-2-15-11-27-6-8-35-23(15)19/h1-5,7,9-10,12,22,27,32H,6,8,11,13-14H2.
What are the key properties of [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol?
[6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol has a molecular weight of 523.55 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-fluoro-4-(1,3-oxazol-2-yl)phenyl]sulfonyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]-(2,3,4,5-tetrahydro-1,4-benzoxazepin-9-yl)methanol is sourced from PubChem (CID 162477319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).