8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one

C28H28FN3O2 — CID 87640410

IUPAC8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(C[C@@H]2CO2)CN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIInChI=1S/C28H28FN3O2/c29-21-7-9-22(10-8-21)32-18-31(16-23-17-34-23)27(33)28(32)11-13-30(14-12-28)25-15-20-5-1-3-19-4-2-6-24(25)26(19)20/h1-10,23,25H,11-18H2/t23-,25?/m1/s1
InChIKeyKIUVSSROVDZTSC-XQZUBTRRSA-N
MW457.55 g/mol
LogP4.12
Rot. Bonds4

About 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one

8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 87640410) has the molecular formula C28H28FN3O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID87640410
Molecular FormulaC28H28FN3O2
Molecular Weight457.55 g/mol
Exact Mass457.22
IUPAC Name8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1N(C[C@@H]2CO2)CN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2
InChIInChI=1S/C28H28FN3O2/c29-21-7-9-22(10-8-21)32-18-31(16-23-17-34-23)27(33)28(32)11-13-30(14-12-28)25-15-20-5-1-3-19-4-2-6-24(25)26(19)20/h1-10,23,25H,11-18H2/t23-,25?/m1/s1
InChIKeyKIUVSSROVDZTSC-XQZUBTRRSA-N
XLogP4.12
TPSA39.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one (CID 87640410) is 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one is O=C1N(C[C@@H]2CO2)CN(c2ccc(F)cc2)C12CCN(C1Cc3cccc4cccc1c34)CC2.
What is the InChIKey of 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is KIUVSSROVDZTSC-XQZUBTRRSA-N. The full InChI is InChI=1S/C28H28FN3O2/c29-21-7-9-22(10-8-21)32-18-31(16-23-17-34-23)27(33)28(32)11-13-30(14-12-28)25-15-20-5-1-3-19-4-2-6-24(25)26(19)20/h1-10,23,25H,11-18H2/t23-,25?/m1/s1.
What are the key properties of 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one?
8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 457.55 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-3-[[(2R)-oxiran-2-yl]methyl]-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 87640410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).