3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

C29H27FN6O — CID 3182753

About 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 3182753) has the molecular formula C29H27FN6O and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3182753
• Molecular Formula: C29H27FN6O
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.22
• IUPAC Name: 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCc4ccccc43)c(=O)[nH]c2c1C
• InChI: InChI=1S/C29H27FN6O/c1-18-9-12-22-16-24(29(37)31-26(22)19(18)2)27(35-15-5-7-21-6-3-4-8-25(21)35)28-32-33-34-36(28)17-20-10-13-23(30)14-11-20/h3-4,6,8-14,16,27H,5,7,15,17H2,1-2H3,(H,31,37)
• InChIKey: AGLLISMAVRCXGZ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 3182753) is 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCc4ccccc43)c(=O)[nH]c2c1C.

What is the InChIKey of 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is AGLLISMAVRCXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O/c1-18-9-12-22-16-24(29(37)31-26(22)19(18)2)27(35-15-5-7-21-6-3-4-8-25(21)35)28-32-33-34-36(28)17-20-10-13-23(30)14-11-20/h3-4,6,8-14,16,27H,5,7,15,17H2,1-2H3,(H,31,37).

What are the key properties of 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 494.57 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3,4-dihydro-2H-quinolin-1-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3182753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).