3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

C31H33FN6O — CID 28503251

About 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one

3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 28503251) has the molecular formula C31H33FN6O and a molecular weight of 524.64 g/mol. Its IUPAC name is 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• PubChem CID: 28503251
• Molecular Formula: C31H33FN6O
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.27
• IUPAC Name: 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
• SMILES: CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccc(F)cc3)cc2c1
• InChI: InChI=1S/C31H33FN6O/c1-5-21-13-16-27-24(17-21)18-26(30(39)33-27)28(29-34-35-36-38(29)31(2,3)4)37(19-22-9-7-6-8-10-22)20-23-11-14-25(32)15-12-23/h6-18,28H,5,19-20H2,1-4H3,(H,33,39)/t28-/m0/s1
• InChIKey: SQSVJCFISMAPHX-NDEPHWFRSA-N
• XLogP: 5.76
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 28503251) is 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)N(Cc3ccccc3)Cc3ccc(F)cc3)cc2c1.

What is the InChIKey of 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?

The InChIKey is SQSVJCFISMAPHX-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H33FN6O/c1-5-21-13-16-27-24(17-21)18-26(30(39)33-27)28(29-34-35-36-38(29)31(2,3)4)37(19-22-9-7-6-8-10-22)20-23-11-14-25(32)15-12-23/h6-18,28H,5,19-20H2,1-4H3,(H,33,39)/t28-/m0/s1.

What are the key properties of 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one?

3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 524.64 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-(1-tert-butyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 28503251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).