N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide

C29H32F3N5O2 — CID 50924609

About N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide

N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide (PubChem CID 50924609) has the molecular formula C29H32F3N5O2 and a molecular weight of 539.60 g/mol. Its IUPAC name is N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide
• PubChem CID: 50924609
• Molecular Formula: C29H32F3N5O2
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.25
• IUPAC Name: N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide
• SMILES: CCCNC(=O)c1ccc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)nn1
• InChI: InChI=1S/C29H32F3N5O2/c1-2-15-33-27(38)23-10-11-26(35-34-23)36-16-12-28(13-17-36)14-18-37(24-8-3-4-9-25(24)39-28)20-21-6-5-7-22(19-21)29(30,31)32/h3-11,19H,2,12-18,20H2,1H3,(H,33,38)
• InChIKey: DKOVSCAUXWIEAU-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide?

The IUPAC name of N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide (CID 50924609) is N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide.

What is the SMILES notation for N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide?

The canonical SMILES for N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide is CCCNC(=O)c1ccc(N2CCC3(CC2)CCN(Cc2cccc(C(F)(F)F)c2)c2ccccc2O3)nn1.

What is the InChIKey of N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide?

The InChIKey is DKOVSCAUXWIEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N5O2/c1-2-15-33-27(38)23-10-11-26(35-34-23)36-16-12-28(13-17-36)14-18-37(24-8-3-4-9-25(24)39-28)20-21-6-5-7-22(19-21)29(30,31)32/h3-11,19H,2,12-18,20H2,1H3,(H,33,38).

What are the key properties of N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide?

N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide has a molecular weight of 539.60 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-propyl-6-[5-[[3-(trifluoromethyl)phenyl]methyl]spiro[3,4-dihydro-1,5-benzoxazepine-2,4'-piperidine]-1'-yl]pyridazine-3-carboxamide is sourced from PubChem (CID 50924609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).