3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

C29H33FN6O — CID 3182806

About 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 3182806) has the molecular formula C29H33FN6O and a molecular weight of 500.62 g/mol. Its IUPAC name is 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 3182806
• Molecular Formula: C29H33FN6O
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.27
• IUPAC Name: 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: Cc1cccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12
• InChI: InChI=1S/C29H33FN6O/c1-20-7-5-8-22-17-24(28(37)31-25(20)22)26(35-16-6-15-29(19-35)13-3-2-4-14-29)27-32-33-34-36(27)18-21-9-11-23(30)12-10-21/h5,7-12,17,26H,2-4,6,13-16,18-19H2,1H3,(H,31,37)
• InChIKey: CAOJNOVLQSJDGQ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 3182806) is 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(C(c3nnnn3Cc3ccc(F)cc3)N3CCCC4(CCCCC4)C3)c(=O)[nH]c12.

What is the InChIKey of 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is CAOJNOVLQSJDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O/c1-20-7-5-8-22-17-24(28(37)31-25(20)22)26(35-16-6-15-29(19-35)13-3-2-4-14-29)27-32-33-34-36(27)18-21-9-11-23(30)12-10-21/h5,7-12,17,26H,2-4,6,13-16,18-19H2,1H3,(H,31,37).

What are the key properties of 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 500.62 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-azaspiro[5.5]undecan-2-yl-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).