3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C26H31FN6O3 — CID 1464255

About 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1464255) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 1464255
• Molecular Formula: C26H31FN6O3
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.24
• IUPAC Name: 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: CCC(C)(C)n1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O
• InChI: InChI=1S/C26H31FN6O3/c1-6-26(2,3)33-24(29-30-31-33)16-32(14-17-7-9-20(27)10-8-17)15-19-11-18-12-22(35-4)23(36-5)13-21(18)28-25(19)34/h7-13H,6,14-16H2,1-5H3,(H,28,34)
• InChIKey: CAFBVSNFERITQI-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The IUPAC name of 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 1464255) is 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is CCC(C)(C)n1nnnc1CN(Cc1ccc(F)cc1)Cc1cc2cc(OC)c(OC)cc2[nH]c1=O.

What is the InChIKey of 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The InChIKey is CAFBVSNFERITQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-6-26(2,3)33-24(29-30-31-33)16-32(14-17-7-9-20(27)10-8-17)15-19-11-18-12-22(35-4)23(36-5)13-21(18)28-25(19)34/h7-13H,6,14-16H2,1-5H3,(H,28,34).

What are the key properties of 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 494.57 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-fluorophenyl)methyl-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1464255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).