2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate

C28H30FN3O4S — CID 87549890

IUPAC2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CN(c2ccc(F)cc2)C2(CCN(C3Cc4cccc5cccc3c45)CC2)C1=O
InChIInChI=1S/C28H30FN3O4S/c1-37(34,35)36-17-16-31-19-32(23-10-8-22(29)9-11-23)28(27(31)33)12-14-30(15-13-28)25-18-21-6-2-4-20-5-3-7-24(25)26(20)21/h2-11,25H,12-19H2,1H3
InChIKeyGSGWJDNULOPSEX-UHFFFAOYSA-N
MW523.63 g/mol
LogP3.69
Rot. Bonds6

About 2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate

2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate (PubChem CID 87549890) has the molecular formula C28H30FN3O4S and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate
PubChem CID87549890
Molecular FormulaC28H30FN3O4S
Molecular Weight523.63 g/mol
Exact Mass523.19
IUPAC Name2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CN(c2ccc(F)cc2)C2(CCN(C3Cc4cccc5cccc3c45)CC2)C1=O
InChIInChI=1S/C28H30FN3O4S/c1-37(34,35)36-17-16-31-19-32(23-10-8-22(29)9-11-23)28(27(31)33)12-14-30(15-13-28)25-18-21-6-2-4-20-5-3-7-24(25)26(20)21/h2-11,25H,12-19H2,1H3
InChIKeyGSGWJDNULOPSEX-UHFFFAOYSA-N
XLogP3.69
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate?
The IUPAC name of 2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate (CID 87549890) is 2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate is CS(=O)(=O)OCCN1CN(c2ccc(F)cc2)C2(CCN(C3Cc4cccc5cccc3c45)CC2)C1=O.
What is the InChIKey of 2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate?
The InChIKey is GSGWJDNULOPSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4S/c1-37(34,35)36-17-16-31-19-32(23-10-8-22(29)9-11-23)28(27(31)33)12-14-30(15-13-28)25-18-21-6-2-4-20-5-3-7-24(25)26(20)21/h2-11,25H,12-19H2,1H3.
What are the key properties of 2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate?
2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate has a molecular weight of 523.63 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,2-dihydroacenaphthylen-1-yl)-1-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-3-yl]ethyl methanesulfonate is sourced from PubChem (CID 87549890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).