(7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

C29H33FN6O4 — CID 131933632

About (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione

(7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (PubChem CID 131933632) has the molecular formula C29H33FN6O4 and a molecular weight of 548.62 g/mol. Its IUPAC name is (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.

Molecular Properties

• Compound Name: (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• PubChem CID: 131933632
• Molecular Formula: C29H33FN6O4
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.25
• IUPAC Name: (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione
• SMILES: O=C1NCCCn2cc(nn2)CC2(CCN(C(=O)COc3cccc(F)c3)CC2)C(=O)N[C@H]1Cc1ccccc1
• InChI: InChI=1S/C29H33FN6O4/c30-22-8-4-9-24(17-22)40-20-26(37)35-14-10-29(11-15-35)18-23-19-36(34-33-23)13-5-12-31-27(38)25(32-28(29)39)16-21-6-2-1-3-7-21/h1-4,6-9,17,19,25H,5,10-16,18,20H2,(H,31,38)(H,32,39)/t25-/m0/s1
• InChIKey: IRXCRTXIWPUCER-VWLOTQADSA-N
• XLogP: 1.89
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The IUPAC name of (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione (CID 131933632) is (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione.

What is the SMILES notation for (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The canonical SMILES for (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is O=C1NCCCn2cc(nn2)CC2(CCN(C(=O)COc3cccc(F)c3)CC2)C(=O)N[C@H]1Cc1ccccc1.

What is the InChIKey of (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

The InChIKey is IRXCRTXIWPUCER-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33FN6O4/c30-22-8-4-9-24(17-22)40-20-26(37)35-14-10-29(11-15-35)18-23-19-36(34-33-23)13-5-12-31-27(38)25(32-28(29)39)16-21-6-2-1-3-7-21/h1-4,6-9,17,19,25H,5,10-16,18,20H2,(H,31,38)(H,32,39)/t25-/m0/s1.

What are the key properties of (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione?

(7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione has a molecular weight of 548.62 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-7-benzyl-1'-[2-(3-fluorophenoxy)acetyl]spiro[1,5,8,13,14-pentazabicyclo[10.2.1]pentadeca-12(15),13-diene-10,4'-piperidine]-6,9-dione is sourced from PubChem (CID 131933632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).