1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid)

C29H29F6N5O5 — CID 155864804

About 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid)

1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155864804) has the molecular formula C29H29F6N5O5 and a molecular weight of 641.57 g/mol. Its IUPAC name is 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155864804
• Molecular Formula: C29H29F6N5O5
• Molecular Weight: 641.57 g/mol
• Exact Mass: 641.21
• IUPAC Name: 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ccc(N2CCC3(CC2)Cc2ccccc2CN(Cc2ccncc2)C3=O)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H27N5O.2C2HF3O2/c1-19-6-7-23(28-27-19)29-14-10-25(11-15-29)16-21-4-2-3-5-22(21)18-30(24(25)31)17-20-8-12-26-13-9-20;2*3-2(4,5)1(6)7/h2-9,12-13H,10-11,14-18H2,1H3;2*(H,6,7)
• InChIKey: HDPKVYHOAXRCQI-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 136.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.57
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid) (CID 155864804) is 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid) is Cc1ccc(N2CCC3(CC2)Cc2ccccc2CN(Cc2ccncc2)C3=O)nn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HDPKVYHOAXRCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O.2C2HF3O2/c1-19-6-7-23(28-27-19)29-14-10-25(11-15-29)16-21-4-2-3-5-22(21)18-30(24(25)31)17-20-8-12-26-13-9-20;2*3-2(4,5)1(6)7/h2-9,12-13H,10-11,14-18H2,1H3;2*(H,6,7).

What are the key properties of 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid)?

1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 641.57 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-(6-methylpyridazin-3-yl)-2-(pyridin-4-ylmethyl)spiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155864804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).