3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C29H29FN6O2 — CID 1171148

About 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 1171148) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1171148
• Molecular Formula: C29H29FN6O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.23
• IUPAC Name: 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
• SMILES: COc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1
• InChI: InChI=1S/C29H29FN6O2/c1-19-12-20(2)28-23(13-19)14-24(29(37)31-28)17-35(15-21-4-8-25(30)9-5-21)18-27-32-33-34-36(27)16-22-6-10-26(38-3)11-7-22/h4-14H,15-18H2,1-3H3,(H,31,37)
• InChIKey: OACGXBWGIZKWAO-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 1171148) is 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is COc1ccc(Cn2nnnc2CN(Cc2ccc(F)cc2)Cc2cc3cc(C)cc(C)c3[nH]c2=O)cc1.

What is the InChIKey of 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

The InChIKey is OACGXBWGIZKWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-19-12-20(2)28-23(13-19)14-24(29(37)31-28)17-35(15-21-4-8-25(30)9-5-21)18-27-32-33-34-36(27)16-22-6-10-26(38-3)11-7-22/h4-14H,15-18H2,1-3H3,(H,31,37).

What are the key properties of 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?

3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 512.59 g/mol, XLogP of 4.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4-fluorophenyl)methyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1171148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).