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

C27H33FN6O — CID 3199248

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

3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3199248) has the molecular formula C27H33FN6O and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• PubChem CID: 3199248
• Molecular Formula: C27H33FN6O
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.27
• IUPAC Name: 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O
• InChI: InChI=1S/C27H33FN6O/c1-6-24(25-30-31-32-34(25)27(4,5)7-2)33(16-19-9-12-22(28)13-10-19)17-21-15-20-11-8-18(3)14-23(20)29-26(21)35/h8-15,24H,6-7,16-17H2,1-5H3,(H,29,35)
• InChIKey: KJACRMNKCDHNST-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3199248) is 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is CCC(c1nnnn1C(C)(C)CC)N(Cc1ccc(F)cc1)Cc1cc2ccc(C)cc2[nH]c1=O.

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

The InChIKey is KJACRMNKCDHNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN6O/c1-6-24(25-30-31-32-34(25)27(4,5)7-2)33(16-19-9-12-22(28)13-10-19)17-21-15-20-11-8-18(3)14-23(20)29-26(21)35/h8-15,24H,6-7,16-17H2,1-5H3,(H,29,35).

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

3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 476.60 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3199248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).