3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C27H27FN6O — CID 25033479

IUPAC3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILES[N-]=[N+]=NCCN1CN(c2ccc(F)cc2)C2(CCN([C@H]3Cc4cccc5cccc3c45)CC2)C1=O
InChIInChI=1S/C27H27FN6O/c28-21-7-9-22(10-8-21)34-18-33(16-13-30-31-29)26(35)27(34)11-14-32(15-12-27)24-17-20-5-1-3-19-4-2-6-23(24)25(19)20/h1-10,24H,11-18H2/t24-/m0/s1
InChIKeyVRGQQXOBJFXZIZ-DEOSSOPVSA-N
MW470.55 g/mol
LogP5.03
Rot. Bonds5

About 3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one

3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25033479) has the molecular formula C27H27FN6O and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25033479
Molecular FormulaC27H27FN6O
Molecular Weight470.55 g/mol
Exact Mass470.22
IUPAC Name3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILES[N-]=[N+]=NCCN1CN(c2ccc(F)cc2)C2(CCN([C@H]3Cc4cccc5cccc3c45)CC2)C1=O
InChIInChI=1S/C27H27FN6O/c28-21-7-9-22(10-8-21)34-18-33(16-13-30-31-29)26(35)27(34)11-14-32(15-12-27)24-17-20-5-1-3-19-4-2-6-23(24)25(19)20/h1-10,24H,11-18H2/t24-/m0/s1
InChIKeyVRGQQXOBJFXZIZ-DEOSSOPVSA-N
XLogP5.03
TPSA75.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.55
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 25033479) is 3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is [N-]=[N+]=NCCN1CN(c2ccc(F)cc2)C2(CCN([C@H]3Cc4cccc5cccc3c45)CC2)C1=O.
What is the InChIKey of 3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is VRGQQXOBJFXZIZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H27FN6O/c28-21-7-9-22(10-8-21)34-18-33(16-13-30-31-29)26(35)27(34)11-14-32(15-12-27)24-17-20-5-1-3-19-4-2-6-23(24)25(19)20/h1-10,24H,11-18H2/t24-/m0/s1.
What are the key properties of 3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 470.55 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-azidoethyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25033479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).