3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one

C39H37FN8O4 — CID 177170793

About 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one

3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one (PubChem CID 177170793) has the molecular formula C39H37FN8O4 and a molecular weight of 700.78 g/mol. Its IUPAC name is 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one
• PubChem CID: 177170793
• Molecular Formula: C39H37FN8O4
• Molecular Weight: 700.78 g/mol
• Exact Mass: 700.29
• IUPAC Name: 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one
• SMILES: COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc5ccccc5[nH]c4=O)CC3)cc12
• InChI: InChI=1S/C39H37FN8O4/c1-52-34-11-5-3-9-27(34)29-22-28(26-8-6-14-47(24-26)35(49)12-15-48-16-13-41-44-48)36(40)37-30(29)23-32(42-37)39(51)46-19-17-45(18-20-46)33-21-25-7-2-4-10-31(25)43-38(33)50/h2-5,7-11,13,16,21-23,42H,6,12,14-15,17-20,24H2,1H3,(H,43,50)
• InChIKey: AXRSCDOXOXHIPX-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 132.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.78
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one?

The IUPAC name of 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one (CID 177170793) is 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one.

What is the SMILES notation for 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one?

The canonical SMILES for 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCN(c4cc5ccccc5[nH]c4=O)CC3)cc12.

What is the InChIKey of 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one?

The InChIKey is AXRSCDOXOXHIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37FN8O4/c1-52-34-11-5-3-9-27(34)29-22-28(26-8-6-14-47(24-26)35(49)12-15-48-16-13-41-44-48)36(40)37-30(29)23-32(42-37)39(51)46-19-17-45(18-20-46)33-21-25-7-2-4-10-31(25)43-38(33)50/h2-5,7-11,13,16,21-23,42H,6,12,14-15,17-20,24H2,1H3,(H,43,50).

What are the key properties of 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one?

3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one has a molecular weight of 700.78 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one is sourced from PubChem (CID 177170793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).