ethyl 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-carboxylate

C33H28F2N4O7 — CID 44546719

About ethyl 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-carboxylate

ethyl 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-carboxylate (PubChem CID 44546719) has the molecular formula C33H28F2N4O7 and a molecular weight of 630.60 g/mol. Its IUPAC name is ethyl 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-carboxylate.

Molecular Properties

• Compound Name: ethyl 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-carboxylate
• PubChem CID: 44546719
• Molecular Formula: C33H28F2N4O7
• Molecular Weight: 630.60 g/mol
• Exact Mass: 630.19
• IUPAC Name: ethyl 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-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)n(COC(=O)C(C)(C)C)cnc2cc1F
• InChI: InChI=1S/C33H28F2N4O7/c1-5-44-31(42)27-25(19-7-6-9-36-29(19)40)26-24(13-22(35)18-8-10-45-28(18)26)39(27)14-17-11-20-23(12-21(17)34)37-15-38(30(20)41)16-46-32(43)33(2,3)4/h6-13,15H,5,14,16H2,1-4H3,(H,36,40)
• InChIKey: IEDPQWGPPJAPOW-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 138.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.60
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 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-carboxylate?

The IUPAC name of ethyl 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-carboxylate (CID 44546719) is ethyl 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-carboxylate.

What is the SMILES notation for ethyl 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-carboxylate?

The canonical SMILES for ethyl 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-carboxylate is CCOC(=O)c1c(-c2ccc[nH]c2=O)c2c3occc3c(F)cc2n1Cc1cc2c(=O)n(COC(=O)C(C)(C)C)cnc2cc1F.

What is the InChIKey of ethyl 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-carboxylate?

The InChIKey is IEDPQWGPPJAPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F2N4O7/c1-5-44-31(42)27-25(19-7-6-9-36-29(19)40)26-24(13-22(35)18-8-10-45-28(18)26)39(27)14-17-11-20-23(12-21(17)34)37-15-38(30(20)41)16-46-32(43)33(2,3)4/h6-13,15H,5,14,16H2,1-4H3,(H,36,40).

What are the key properties of ethyl 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-carboxylate?

ethyl 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-carboxylate has a molecular weight of 630.60 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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-carboxylate is sourced from PubChem (CID 44546719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).