2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

C32H36FN5O2 — CID 110068971

About 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone

2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (PubChem CID 110068971) has the molecular formula C32H36FN5O2 and a molecular weight of 541.67 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

Molecular Properties

• Compound Name: 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• PubChem CID: 110068971
• Molecular Formula: C32H36FN5O2
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.29
• IUPAC Name: 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
• SMILES: O=C(c1ccc2n[nH]nc2c1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1
• InChI: InChI=1S/C32H36FN5O2/c33-27-10-3-1-9-26(27)22-37-19-20-40-30-11-4-2-7-24(30)8-5-6-14-32(23-37)15-17-38(18-16-32)31(39)25-12-13-28-29(21-25)35-36-34-28/h1-4,7,9-13,21H,5-6,8,14-20,22-23H2,(H,34,35,36)
• InChIKey: XWOFUFFUPDGBJI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 74.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The IUPAC name of 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone (CID 110068971) is 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone.

What is the SMILES notation for 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The canonical SMILES for 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is O=C(c1ccc2n[nH]nc2c1)N1CCC2(CCCCc3ccccc3OCCN(Cc3ccccc3F)C2)CC1.

What is the InChIKey of 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

The InChIKey is XWOFUFFUPDGBJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O2/c33-27-10-3-1-9-26(27)22-37-19-20-40-30-11-4-2-7-24(30)8-5-6-14-32(23-37)15-17-38(18-16-32)31(39)25-12-13-28-29(21-25)35-36-34-28/h1-4,7,9-13,21H,5-6,8,14-20,22-23H2,(H,34,35,36).

What are the key properties of 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone?

2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone has a molecular weight of 541.67 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2H-benzotriazol-5-yl-[5-[(2-fluorophenyl)methyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone is sourced from PubChem (CID 110068971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).