3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

C29H29FN6O2 — CID 28503326

About 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 28503326) has the molecular formula C29H29FN6O2 and a molecular weight of 512.59 g/mol. Its IUPAC name is 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• PubChem CID: 28503326
• Molecular Formula: C29H29FN6O2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.23
• IUPAC Name: 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
• SMILES: COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(F)cc1
• InChI: InChI=1S/C29H29FN6O2/c1-20-7-6-10-23-17-25(29(37)31-26(20)23)27(28-32-33-34-36(28)15-16-38-2)35(18-21-8-4-3-5-9-21)19-22-11-13-24(30)14-12-22/h3-14,17,27H,15-16,18-19H2,1-2H3,(H,31,37)/t27-/m0/s1
• InChIKey: DUFZOLXYTSODBE-MHZLTWQESA-N
• XLogP: 4.40
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 28503326) is 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is COCCn1nnnc1[C@H](c1cc2cccc(C)c2[nH]c1=O)N(Cc1ccccc1)Cc1ccc(F)cc1.

What is the InChIKey of 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

The InChIKey is DUFZOLXYTSODBE-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29FN6O2/c1-20-7-6-10-23-17-25(29(37)31-26(20)23)27(28-32-33-34-36(28)15-16-38-2)35(18-21-8-4-3-5-9-21)19-22-11-13-24(30)14-12-22/h3-14,17,27H,15-16,18-19H2,1-2H3,(H,31,37)/t27-/m0/s1.

What are the key properties of 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one?

3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 512.59 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[benzyl-[(4-fluorophenyl)methyl]amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 28503326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).