[1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid

C32H32FN9O4 — CID 170344331

About [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid

[1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid (PubChem CID 170344331) has the molecular formula C32H32FN9O4 and a molecular weight of 625.67 g/mol. Its IUPAC name is [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid
• PubChem CID: 170344331
• Molecular Formula: C32H32FN9O4
• Molecular Weight: 625.67 g/mol
• Exact Mass: 625.26
• IUPAC Name: [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid
• SMILES: Cn1c(-c2cc3cccc(OCCn4cnc(C#N)n4)c3n2CC2CC2)nc2cc3c(cc21)CCN(CC(CF)NC(=O)O)C3=O
• InChI: InChI=1S/C32H32FN9O4/c1-39-25-11-20-7-8-40(17-22(14-33)36-32(44)45)31(43)23(20)13-24(25)37-30(39)26-12-21-3-2-4-27(29(21)42(26)16-19-5-6-19)46-10-9-41-18-35-28(15-34)38-41/h2-4,11-13,18-19,22,36H,5-10,14,16-17H2,1H3,(H,44,45)
• InChIKey: IJDQJTXPKHIZMC-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 156.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.67
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid?

The IUPAC name of [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid (CID 170344331) is [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid.

What is the SMILES notation for [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid?

The canonical SMILES for [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid is Cn1c(-c2cc3cccc(OCCn4cnc(C#N)n4)c3n2CC2CC2)nc2cc3c(cc21)CCN(CC(CF)NC(=O)O)C3=O.

What is the InChIKey of [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid?

The InChIKey is IJDQJTXPKHIZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9O4/c1-39-25-11-20-7-8-40(17-22(14-33)36-32(44)45)31(43)23(20)13-24(25)37-30(39)26-12-21-3-2-4-27(29(21)42(26)16-19-5-6-19)46-10-9-41-18-35-28(15-34)38-41/h2-4,11-13,18-19,22,36H,5-10,14,16-17H2,1H3,(H,44,45).

What are the key properties of [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid?

[1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid has a molecular weight of 625.67 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[7-[2-(3-cyano-1,2,4-triazol-1-yl)ethoxy]-1-(cyclopropylmethyl)indol-2-yl]-1-methyl-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]-3-fluoropropan-2-yl]carbamic acid is sourced from PubChem (CID 170344331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).