3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

C28H25FN6O3 — CID 3200486

About 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3200486) has the molecular formula C28H25FN6O3 and a molecular weight of 512.55 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 3200486
• Molecular Formula: C28H25FN6O3
• Molecular Weight: 512.55 g/mol
• Exact Mass: 512.20
• IUPAC Name: 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccc(F)cc3)cc2c1
• InChI: InChI=1S/C28H25FN6O3/c1-18-2-8-24-21(10-18)12-22(28(36)30-24)15-34(13-20-5-9-25-26(11-20)38-17-37-25)16-27-31-32-33-35(27)14-19-3-6-23(29)7-4-19/h2-12H,13-17H2,1H3,(H,30,36)
• InChIKey: SZPBPJGARSYGAA-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.55
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one (CID 3200486) is 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(CN(Cc3ccc4c(c3)OCO4)Cc3nnnn3Cc3ccc(F)cc3)cc2c1.

What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

The InChIKey is SZPBPJGARSYGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN6O3/c1-18-2-8-24-21(10-18)12-22(28(36)30-24)15-34(13-20-5-9-25-26(11-20)38-17-37-25)16-27-31-32-33-35(27)14-19-3-6-23(29)7-4-19/h2-12H,13-17H2,1H3,(H,30,36).

What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one?

3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 512.55 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1,3-benzodioxol-5-ylmethyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3200486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).