2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

C27H29FN4O4 — CID 66682592

About 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid

2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (PubChem CID 66682592) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
• PubChem CID: 66682592
• Molecular Formula: C27H29FN4O4
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.22
• IUPAC Name: 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CC(N)(Cc2[nH]c3c(c2C(=O)O)CCc2cnc(-c4cccc(F)c4)cc2-3)C1
• InChI: InChI=1S/C27H29FN4O4/c1-26(2,3)36-25(35)32-13-27(29,14-32)11-21-22(24(33)34)18-8-7-16-12-30-20(10-19(16)23(18)31-21)15-5-4-6-17(28)9-15/h4-6,9-10,12,31H,7-8,11,13-14,29H2,1-3H3,(H,33,34)
• InChIKey: RYMBGXBGGRJSMX-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 121.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?

The IUPAC name of 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid (CID 66682592) is 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid.

What is the SMILES notation for 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?

The canonical SMILES for 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(N)(Cc2[nH]c3c(c2C(=O)O)CCc2cnc(-c4cccc(F)c4)cc2-3)C1.

What is the InChIKey of 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?

The InChIKey is RYMBGXBGGRJSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-26(2,3)36-25(35)32-13-27(29,14-32)11-21-22(24(33)34)18-8-7-16-12-30-20(10-19(16)23(18)31-21)15-5-4-6-17(28)9-15/h4-6,9-10,12,31H,7-8,11,13-14,29H2,1-3H3,(H,33,34).

What are the key properties of 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid?

2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid has a molecular weight of 492.55 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]-8-(3-fluorophenyl)-4,5-dihydro-1H-pyrrolo[2,3-f]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 66682592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).