6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid

C31H24F2N4O7 — CID 58371491

About 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid

6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid (PubChem CID 58371491) has the molecular formula C31H24F2N4O7 and a molecular weight of 602.55 g/mol. Its IUPAC name is 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid.

Molecular Properties

• Compound Name: 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
• PubChem CID: 58371491
• Molecular Formula: C31H24F2N4O7
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.16
• IUPAC Name: 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid
• SMILES: CC(C)(C)C(=O)OCn1cnc2cc(F)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5occc5c(F)cc43)cc2c1=O
• InChI: InChI=1S/C31H24F2N4O7/c1-31(2,3)30(42)44-14-36-13-35-21-10-19(32)15(9-18(21)28(36)39)12-37-22-11-20(33)16-6-8-43-26(16)24(22)23(25(37)29(40)41)17-5-4-7-34-27(17)38/h4-11,13H,12,14H2,1-3H3,(H,34,38)(H,40,41)
• InChIKey: ZZJKESQTGKQPNF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 149.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?

The IUPAC name of 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid (CID 58371491) is 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid.

What is the SMILES notation for 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?

The canonical SMILES for 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid is CC(C)(C)C(=O)OCn1cnc2cc(F)c(Cn3c(C(=O)O)c(-c4ccc[nH]c4=O)c4c5occc5c(F)cc43)cc2c1=O.

What is the InChIKey of 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?

The InChIKey is ZZJKESQTGKQPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F2N4O7/c1-31(2,3)30(42)44-14-36-13-35-21-10-19(32)15(9-18(21)28(36)39)12-37-22-11-20(33)16-6-8-43-26(16)24(22)23(25(37)29(40)41)17-5-4-7-34-27(17)38/h4-11,13H,12,14H2,1-3H3,(H,34,38)(H,40,41).

What are the key properties of 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid?

6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid has a molecular weight of 602.55 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-(2,2-dimethylpropanoyloxymethyl)-7-fluoro-4-oxoquinazolin-6-yl]methyl]-4-fluoro-8-(2-oxo-1H-pyridin-3-yl)furo[2,3-e]indole-7-carboxylic acid is sourced from PubChem (CID 58371491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).