3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide

C31H29FN4O4 — CID 78103121

About 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide

3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide (PubChem CID 78103121) has the molecular formula C31H29FN4O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide
• PubChem CID: 78103121
• Molecular Formula: C31H29FN4O4
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.22
• IUPAC Name: 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)-c1nc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2
• InChI: InChI=1S/C31H29FN4O4/c1-39-26-14-18-10-11-36-29(19-6-5-7-21(32)12-19)28(35-30(36)24(18)15-27(26)40-2)31(38)34-22(17-37)13-20-16-33-25-9-4-3-8-23(20)25/h3-9,12,14-16,22,33,37H,10-11,13,17H2,1-2H3,(H,34,38)
• InChIKey: GZPFDHQNDXYQFT-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 101.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide?

The IUPAC name of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide (CID 78103121) is 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide.

What is the SMILES notation for 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide?

The canonical SMILES for 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide is COc1cc2c(cc1OC)-c1nc(C(=O)NC(CO)Cc3c[nH]c4ccccc34)c(-c3cccc(F)c3)n1CC2.

What is the InChIKey of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide?

The InChIKey is GZPFDHQNDXYQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FN4O4/c1-39-26-14-18-10-11-36-29(19-6-5-7-21(32)12-19)28(35-30(36)24(18)15-27(26)40-2)31(38)34-22(17-37)13-20-16-33-25-9-4-3-8-23(20)25/h3-9,12,14-16,22,33,37H,10-11,13,17H2,1-2H3,(H,34,38).

What are the key properties of 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide?

3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide has a molecular weight of 540.60 g/mol, XLogP of 4.74, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-fluorophenyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-8,9-dimethoxy-5,6-dihydroimidazo[2,1-a]isoquinoline-2-carboxamide is sourced from PubChem (CID 78103121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).