5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C14H16F3N3O2 — CID 154825912

IUPAC5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccccc3C2CO)C1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)12-10(5-18-19-13(12)22)20-6-8-3-1-2-4-9(8)11(20)7-21/h1-4,10-12,18,21H,5-7H2,(H,19,22)
InChIKeyWOAXSRMISTWKOU-UHFFFAOYSA-N
MW315.30 g/mol
LogP0.72
Rot. Bonds2

About 5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825912) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825912
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccccc3C2CO)C1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2/c15-14(16,17)12-10(5-18-19-13(12)22)20-6-8-3-1-2-4-9(8)11(20)7-21/h1-4,10-12,18,21H,5-7H2,(H,19,22)
InChIKeyWOAXSRMISTWKOU-UHFFFAOYSA-N
XLogP0.72
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

US10550105, Example 249
CID 154825926
US10550105, Example 250
CID 154825927
US10550105, Example 239
CID 154825916
US10550105, Example 246
CID 154825923
US10550105, Example 247
CID 154825924
US10550105, Example 251
CID 154825928
US10870641, Example 420
CID 156023345
US10550105, Example 207
CID 154825884
N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide;hydrochloride
CID 133558551
N-[(1S)-2-hydroxy-1-phenylethyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide
CID 133558552

Frequently Asked Questions

What is the IUPAC name of 5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825912) is 5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3ccccc3C2CO)C1C(F)(F)F.
What is the InChIKey of 5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is WOAXSRMISTWKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2/c15-14(16,17)12-10(5-18-19-13(12)22)20-6-8-3-1-2-4-9(8)11(20)7-21/h1-4,10-12,18,21H,5-7H2,(H,19,22).
What are the key properties of 5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 315.30 g/mol, XLogP of 0.72, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).