[1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid

C27H25FN6O4 — CID 170344233

About [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid

[1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid (PubChem CID 170344233) has the molecular formula C27H25FN6O4 and a molecular weight of 516.53 g/mol. Its IUPAC name is [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid
• PubChem CID: 170344233
• Molecular Formula: C27H25FN6O4
• Molecular Weight: 516.53 g/mol
• Exact Mass: 516.19
• IUPAC Name: [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid
• SMILES: Cn1c(-c2cc3ccccc3n2Cc2ccno2)nc2cc3c(cc21)CCN(CC(CF)NC(=O)O)C3=O
• InChI: InChI=1S/C27H25FN6O4/c1-32-23-10-16-7-9-33(14-18(13-28)30-27(36)37)26(35)20(16)12-21(23)31-25(32)24-11-17-4-2-3-5-22(17)34(24)15-19-6-8-29-38-19/h2-6,8,10-12,18,30H,7,9,13-15H2,1H3,(H,36,37)
• InChIKey: NBTVBAMVRAQJSY-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.53
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid?

The IUPAC name of [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid (CID 170344233) is [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid.

What is the SMILES notation for [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid?

The canonical SMILES for [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid is Cn1c(-c2cc3ccccc3n2Cc2ccno2)nc2cc3c(cc21)CCN(CC(CF)NC(=O)O)C3=O.

What is the InChIKey of [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid?

The InChIKey is NBTVBAMVRAQJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O4/c1-32-23-10-16-7-9-33(14-18(13-28)30-27(36)37)26(35)20(16)12-21(23)31-25(32)24-11-17-4-2-3-5-22(17)34(24)15-19-6-8-29-38-19/h2-6,8,10-12,18,30H,7,9,13-15H2,1H3,(H,36,37).

What are the key properties of [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid?

[1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid has a molecular weight of 516.53 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-fluoro-3-[1-methyl-2-[1-(1,2-oxazol-5-ylmethyl)indol-2-yl]-5-oxo-7,8-dihydroimidazo[4,5-g]isoquinolin-6-yl]propan-2-yl]carbamic acid is sourced from PubChem (CID 170344233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).