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

C14H16F3N3O2 — CID 154825924

IUPAC5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccccc3[C@H]2CO)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)/t10?,11-,12?/m1/s1
InChIKeyWOAXSRMISTWKOU-MOENNCHZSA-N
MW315.30 g/mol
LogP0.72
Rot. Bonds2

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

5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825924) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825924
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3ccccc3[C@H]2CO)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)/t10?,11-,12?/m1/s1
InChIKeyWOAXSRMISTWKOU-MOENNCHZSA-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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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825924) is 5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3ccccc3[C@H]2CO)C1C(F)(F)F.
What is the InChIKey of 5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is WOAXSRMISTWKOU-MOENNCHZSA-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)/t10?,11-,12?/m1/s1.
What are the key properties of 5-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[(1S)-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-[(1S)-1-(hydroxymethyl)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).