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

C28H29FN6O — CID 25033398

IUPAC3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILES[N-]=[N+]=NCCCN1CN(c2ccc(F)cc2)C2(CCN([C@H]3Cc4cccc5cccc3c45)CC2)C1=O
InChIInChI=1S/C28H29FN6O/c29-22-8-10-23(11-9-22)35-19-34(15-3-14-31-32-30)27(36)28(35)12-16-33(17-13-28)25-18-21-6-1-4-20-5-2-7-24(25)26(20)21/h1-2,4-11,25H,3,12-19H2/t25-/m0/s1
InChIKeyPIAHGWWQSVPLMI-VWLOTQADSA-N
MW484.58 g/mol
LogP5.42
Rot. Bonds6

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

3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 25033398) has the molecular formula C28H29FN6O and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID25033398
Molecular FormulaC28H29FN6O
Molecular Weight484.58 g/mol
Exact Mass484.24
IUPAC Name3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILES[N-]=[N+]=NCCCN1CN(c2ccc(F)cc2)C2(CCN([C@H]3Cc4cccc5cccc3c45)CC2)C1=O
InChIInChI=1S/C28H29FN6O/c29-22-8-10-23(11-9-22)35-19-34(15-3-14-31-32-30)27(36)28(35)12-16-33(17-13-28)25-18-21-6-1-4-20-5-2-7-24(25)26(20)21/h1-2,4-11,25H,3,12-19H2/t25-/m0/s1
InChIKeyPIAHGWWQSVPLMI-VWLOTQADSA-N
XLogP5.42
TPSA75.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-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 3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 25033398) is 3-(3-azidopropyl)-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-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is [N-]=[N+]=NCCCN1CN(c2ccc(F)cc2)C2(CCN([C@H]3Cc4cccc5cccc3c45)CC2)C1=O.
What is the InChIKey of 3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is PIAHGWWQSVPLMI-VWLOTQADSA-N. The full InChI is InChI=1S/C28H29FN6O/c29-22-8-10-23(11-9-22)35-19-34(15-3-14-31-32-30)27(36)28(35)12-16-33(17-13-28)25-18-21-6-1-4-20-5-2-7-24(25)26(20)21/h1-2,4-11,25H,3,12-19H2/t25-/m0/s1.
What are the key properties of 3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 484.58 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azidopropyl)-8-[(1S)-1,2-dihydroacenaphthylen-1-yl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 25033398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).