5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one

C18H22F4N4O2 — CID 154825732

IUPAC5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cc(F)c(OC4CCCNC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C18H22F4N4O2/c19-13-4-10-8-26(14-7-24-25-17(27)16(14)18(20,21)22)9-11(10)5-15(13)28-12-2-1-3-23-6-12/h4-5,12,14,16,23-24H,1-3,6-9H2,(H,25,27)
InChIKeySYNKUQGYUSLVKH-UHFFFAOYSA-N
MW402.39 g/mol
LogP1.45
Rot. Bonds3

About 5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one

5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825732) has the molecular formula C18H22F4N4O2 and a molecular weight of 402.39 g/mol. Its IUPAC name is 5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825732
Molecular FormulaC18H22F4N4O2
Molecular Weight402.39 g/mol
Exact Mass402.17
IUPAC Name5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one
SMILESO=C1NNCC(N2Cc3cc(F)c(OC4CCCNC4)cc3C2)C1C(F)(F)F
InChIInChI=1S/C18H22F4N4O2/c19-13-4-10-8-26(14-7-24-25-17(27)16(14)18(20,21)22)9-11(10)5-15(13)28-12-2-1-3-23-6-12/h4-5,12,14,16,23-24H,1-3,6-9H2,(H,25,27)
InChIKeySYNKUQGYUSLVKH-UHFFFAOYSA-N
XLogP1.45
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one (CID 154825732) is 5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one is O=C1NNCC(N2Cc3cc(F)c(OC4CCCNC4)cc3C2)C1C(F)(F)F.
What is the InChIKey of 5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is SYNKUQGYUSLVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F4N4O2/c19-13-4-10-8-26(14-7-24-25-17(27)16(14)18(20,21)22)9-11(10)5-15(13)28-12-2-1-3-23-6-12/h4-5,12,14,16,23-24H,1-3,6-9H2,(H,25,27).
What are the key properties of 5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one?
5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 402.39 g/mol, XLogP of 1.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-6-piperidin-3-yloxy-1,3-dihydroisoindol-2-yl)-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).