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

C18H23F3N4O2 — CID 154825931

IUPAC5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(NCC4CCCO4)c3C2)C1C(F)(F)F
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-3-1-5-14(13(11)10-25)22-7-12-4-2-6-27-12/h1,3,5,12,15-16,22-23H,2,4,6-10H2,(H,24,26)
InChIKeyFWUHATIAEXJLOG-UHFFFAOYSA-N
MW384.40 g/mol
LogP1.77
Rot. Bonds4

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

5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825931) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825931
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cccc(NCC4CCCO4)c3C2)C1C(F)(F)F
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-3-1-5-14(13(11)10-25)22-7-12-4-2-6-27-12/h1,3,5,12,15-16,22-23H,2,4,6-10H2,(H,24,26)
InChIKeyFWUHATIAEXJLOG-UHFFFAOYSA-N
XLogP1.77
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825931) is 5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3cccc(NCC4CCCO4)c3C2)C1C(F)(F)F.
What is the InChIKey of 5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is FWUHATIAEXJLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-3-1-5-14(13(11)10-25)22-7-12-4-2-6-27-12/h1,3,5,12,15-16,22-23H,2,4,6-10H2,(H,24,26).
What are the key properties of 5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 384.40 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(oxolan-2-ylmethylamino)-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).