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

C14H16F3N3O — CID 154825927

IUPAC5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESC[C@H]1c2ccccc2CN1C1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C14H16F3N3O/c1-8-10-5-3-2-4-9(10)7-20(8)11-6-18-19-13(21)12(11)14(15,16)17/h2-5,8,11-12,18H,6-7H2,1H3,(H,19,21)/t8-,11?,12?/m0/s1
InChIKeyKVORGNWWSWJGLU-RKWZHAFESA-N
MW299.30 g/mol
LogP1.74
Rot. Bonds1

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

5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825927) has the molecular formula C14H16F3N3O and a molecular weight of 299.30 g/mol. Its IUPAC name is 5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825927
Molecular FormulaC14H16F3N3O
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Name5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESC[C@H]1c2ccccc2CN1C1CNNC(=O)C1C(F)(F)F
InChIInChI=1S/C14H16F3N3O/c1-8-10-5-3-2-4-9(10)7-20(8)11-6-18-19-13(21)12(11)14(15,16)17/h2-5,8,11-12,18H,6-7H2,1H3,(H,19,21)/t8-,11?,12?/m0/s1
InChIKeyKVORGNWWSWJGLU-RKWZHAFESA-N
XLogP1.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825927) is 5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is C[C@H]1c2ccccc2CN1C1CNNC(=O)C1C(F)(F)F.
What is the InChIKey of 5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is KVORGNWWSWJGLU-RKWZHAFESA-N. The full InChI is InChI=1S/C14H16F3N3O/c1-8-10-5-3-2-4-9(10)7-20(8)11-6-18-19-13(21)12(11)14(15,16)17/h2-5,8,11-12,18H,6-7H2,1H3,(H,19,21)/t8-,11?,12?/m0/s1.
What are the key properties of 5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 299.30 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-methyl-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).