tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C31H38FN5O4 — CID 176581489

About tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 176581489) has the molecular formula C31H38FN5O4 and a molecular weight of 563.67 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 176581489
• Molecular Formula: C31H38FN5O4
• Molecular Weight: 563.67 g/mol
• Exact Mass: 563.29
• IUPAC Name: tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1
• InChI: InChI=1S/C31H38FN5O4/c1-31(2,3)41-30(40)37-12-10-21(11-13-37)20-35-14-16-36(17-15-35)29(39)25-18-22(8-9-26(25)32)19-27-23-6-4-5-7-24(23)28(38)34-33-27/h4-9,18,21H,10-17,19-20H2,1-3H3,(H,34,38)
• InChIKey: YXGOXRLNAKAJSL-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 98.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.67
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 176581489) is tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)CC1.

What is the InChIKey of tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is YXGOXRLNAKAJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O4/c1-31(2,3)41-30(40)37-12-10-21(11-13-37)20-35-14-16-36(17-15-35)29(39)25-18-22(8-9-26(25)32)19-27-23-6-4-5-7-24(23)28(38)34-33-27/h4-9,18,21H,10-17,19-20H2,1-3H3,(H,34,38).

What are the key properties of tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 563.67 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 176581489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).