4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid

C25H25BrN4O4 — CID 175156484

IUPAC4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2c3occc3c(Br)cc21
InChIInChI=1S/C25H25BrN4O4/c1-14(2)16-6-4-5-7-19(16)30-20-12-18(26)17-8-11-34-22(17)21(20)23(27-24(30)31)29-10-9-28(25(32)33)13-15(29)3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,32,33)
InChIKeyXBCHHHYLCHFBIS-UHFFFAOYSA-N
MW525.40 g/mol
LogP5.21
Rot. Bonds3

About 4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid

4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175156484) has the molecular formula C25H25BrN4O4 and a molecular weight of 525.40 g/mol. Its IUPAC name is 4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID175156484
Molecular FormulaC25H25BrN4O4
Molecular Weight525.40 g/mol
Exact Mass524.11
IUPAC Name4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2c3occc3c(Br)cc21
InChIInChI=1S/C25H25BrN4O4/c1-14(2)16-6-4-5-7-19(16)30-20-12-18(26)17-8-11-34-22(17)21(20)23(27-24(30)31)29-10-9-28(25(32)33)13-15(29)3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,32,33)
InChIKeyXBCHHHYLCHFBIS-UHFFFAOYSA-N
XLogP5.21
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.40
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid (CID 175156484) is 4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid is CC(C)c1ccccc1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2c3occc3c(Br)cc21.
What is the InChIKey of 4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is XBCHHHYLCHFBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O4/c1-14(2)16-6-4-5-7-19(16)30-20-12-18(26)17-8-11-34-22(17)21(20)23(27-24(30)31)29-10-9-28(25(32)33)13-15(29)3/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,32,33).
What are the key properties of 4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid?
4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 525.40 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-7-oxo-6-(2-propan-2-ylphenyl)furo[2,3-f]quinazolin-9-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175156484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).