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

C28H33FN6O — CID 3200016

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

3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 3200016) has the molecular formula C28H33FN6O and a molecular weight of 488.61 g/mol. Its IUPAC name is 3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 3200016
• Molecular Formula: C28H33FN6O
• Molecular Weight: 488.61 g/mol
• Exact Mass: 488.27
• IUPAC Name: 3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1
• InChI: InChI=1S/C28H33FN6O/c1-4-25(27-31-32-33-35(27)16-20-10-13-23(29)14-11-20)34(24-7-5-6-8-24)17-22-15-21-12-9-18(2)19(3)26(21)30-28(22)36/h9-15,24-25H,4-8,16-17H2,1-3H3,(H,30,36)
• InChIKey: NAPNRVGWOBQSMO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.61
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 3200016) is 3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1cc2ccc(C)c(C)c2[nH]c1=O)C1CCCC1.

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

The InChIKey is NAPNRVGWOBQSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN6O/c1-4-25(27-31-32-33-35(27)16-20-10-13-23(29)14-11-20)34(24-7-5-6-8-24)17-22-15-21-12-9-18(2)19(3)26(21)30-28(22)36/h9-15,24-25H,4-8,16-17H2,1-3H3,(H,30,36).

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

3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 488.61 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[cyclopentyl-[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3200016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).