1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

C35H34FN7O3 — CID 177170044

About 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one

1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (PubChem CID 177170044) has the molecular formula C35H34FN7O3 and a molecular weight of 619.70 g/mol. Its IUPAC name is 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

Molecular Properties

• Compound Name: 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• PubChem CID: 177170044
• Molecular Formula: C35H34FN7O3
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.27
• IUPAC Name: 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
• SMILES: COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCc4ccc(N)cc4C3)cc12
• InChI: InChI=1S/C35H34FN7O3/c1-46-31-7-3-2-6-26(31)28-18-27(23-5-4-13-41(20-23)32(44)11-15-43-16-12-38-40-43)33(36)34-29(28)19-30(39-34)35(45)42-14-10-22-8-9-25(37)17-24(22)21-42/h2-3,5-9,12,16-19,39H,4,10-11,13-15,20-21,37H2,1H3
• InChIKey: HRUPUGVNNWZVDA-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The IUPAC name of 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one (CID 177170044) is 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one.

What is the SMILES notation for 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The canonical SMILES for 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is COc1ccccc1-c1cc(C2=CCCN(C(=O)CCn3ccnn3)C2)c(F)c2[nH]c(C(=O)N3CCc4ccc(N)cc4C3)cc12.

What is the InChIKey of 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

The InChIKey is HRUPUGVNNWZVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O3/c1-46-31-7-3-2-6-26(31)28-18-27(23-5-4-13-41(20-23)32(44)11-15-43-16-12-38-40-43)33(36)34-29(28)19-30(39-34)35(45)42-14-10-22-8-9-25(37)17-24(22)21-42/h2-3,5-9,12,16-19,39H,4,10-11,13-15,20-21,37H2,1H3.

What are the key properties of 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one?

1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one has a molecular weight of 619.70 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(7-amino-3,4-dihydro-1H-isoquinoline-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one is sourced from PubChem (CID 177170044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).