1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

C31H38FN5O3 — CID 110075086

About 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione

1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (PubChem CID 110075086) has the molecular formula C31H38FN5O3 and a molecular weight of 547.68 g/mol. Its IUPAC name is 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

Molecular Properties

• Compound Name: 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• PubChem CID: 110075086
• Molecular Formula: C31H38FN5O3
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.30
• IUPAC Name: 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione
• SMILES: Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCC2(CCCCNC(=O)c3ccccc3OCCNC2=O)CC1
• InChI: InChI=1S/C31H38FN5O3/c1-22-27(23(2)37(35-22)25-11-9-24(32)10-12-25)21-36-18-14-31(15-19-36)13-5-6-16-33-29(38)26-7-3-4-8-28(26)40-20-17-34-30(31)39/h3-4,7-12H,5-6,13-21H2,1-2H3,(H,33,38)(H,34,39)
• InChIKey: QCQLUAWKZLGUCN-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 88.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The IUPAC name of 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione (CID 110075086) is 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione.

What is the SMILES notation for 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The canonical SMILES for 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCC2(CCCCNC(=O)c3ccccc3OCCNC2=O)CC1.

What is the InChIKey of 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

The InChIKey is QCQLUAWKZLGUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O3/c1-22-27(23(2)37(35-22)25-11-9-24(32)10-12-25)21-36-18-14-31(15-19-36)13-5-6-16-33-29(38)26-7-3-4-8-28(26)40-20-17-34-30(31)39/h3-4,7-12H,5-6,13-21H2,1-2H3,(H,33,38)(H,34,39).

What are the key properties of 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione?

1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione has a molecular weight of 547.68 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]spiro[2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-triene-7,4'-piperidine]-6,13-dione is sourced from PubChem (CID 110075086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).