4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine

C31H41ClFN7O2 — CID 143971147

About 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine

4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine (PubChem CID 143971147) has the molecular formula C31H41ClFN7O2 and a molecular weight of 598.17 g/mol. Its IUPAC name is 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine.

Molecular Properties

• Compound Name: 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine
• PubChem CID: 143971147
• Molecular Formula: C31H41ClFN7O2
• Molecular Weight: 598.17 g/mol
• Exact Mass: 597.30
• IUPAC Name: 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine
• SMILES: CCC(c1ccc(C=O)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.CNCC1=NNNN1
• InChI: InChI=1S/C28H32ClFN2O2.C3H9N5/c1-5-24(19-8-6-18(17-33)7-9-19)32-26(34)25(20-14-22(29)16-23(30)15-20)31-28(32)12-10-21(11-13-28)27(2,3)4;1-4-2-3-5-7-8-6-3/h6-9,14-17,21,24H,5,10-13H2,1-4H3;4,7-8H,2H2,1H3,(H,5,6)
• InChIKey: OFLICXJEUPTVIA-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 110.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.17
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine?

The IUPAC name of 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine (CID 143971147) is 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine.

What is the SMILES notation for 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine?

The canonical SMILES for 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine is CCC(c1ccc(C=O)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)(C)C)CC2.CNCC1=NNNN1.

What is the InChIKey of 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine?

The InChIKey is OFLICXJEUPTVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClFN2O2.C3H9N5/c1-5-24(19-8-6-18(17-33)7-9-19)32-26(34)25(20-14-22(29)16-23(30)15-20)31-28(32)12-10-21(11-13-28)27(2,3)4;1-4-2-3-5-7-8-6-3/h6-9,14-17,21,24H,5,10-13H2,1-4H3;4,7-8H,2H2,1H3,(H,5,6).

What are the key properties of 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine?

4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine has a molecular weight of 598.17 g/mol, XLogP of 5.14, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[8-tert-butyl-2-(3-chloro-5-fluorophenyl)-3-oxo-1,4-diazaspiro[4.5]dec-1-en-4-yl]propyl]benzaldehyde;1-(2,3-dihydro-1H-tetrazol-5-yl)-N-methylmethanamine is sourced from PubChem (CID 143971147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).