4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

C29H28ClFN4O4 — CID 135148967

IUPAC4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCN(C(=O)O)CC1)nc(=O)n2-c1ccccc1C(C)C
InChIInChI=1S/C29H28ClFN4O4/c1-17(2)18-7-4-5-9-23(18)35-24-16-19(26-22(31)8-6-10-25(26)39-3)21(30)15-20(24)27(32-28(35)36)33-11-13-34(14-12-33)29(37)38/h4-10,15-17H,11-14H2,1-3H3,(H,37,38)
InChIKeyLLKQSGNCCDSSKJ-UHFFFAOYSA-N
MW551.02 g/mol
LogP5.78
Rot. Bonds5

About 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid

4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 135148967) has the molecular formula C29H28ClFN4O4 and a molecular weight of 551.02 g/mol. Its IUPAC name is 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID135148967
Molecular FormulaC29H28ClFN4O4
Molecular Weight551.02 g/mol
Exact Mass550.18
IUPAC Name4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESCOc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCN(C(=O)O)CC1)nc(=O)n2-c1ccccc1C(C)C
InChIInChI=1S/C29H28ClFN4O4/c1-17(2)18-7-4-5-9-23(18)35-24-16-19(26-22(31)8-6-10-25(26)39-3)21(30)15-20(24)27(32-28(35)36)33-11-13-34(14-12-33)29(37)38/h4-10,15-17H,11-14H2,1-3H3,(H,37,38)
InChIKeyLLKQSGNCCDSSKJ-UHFFFAOYSA-N
XLogP5.78
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.02
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 135148967) is 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is COc1cccc(F)c1-c1cc2c(cc1Cl)c(N1CCN(C(=O)O)CC1)nc(=O)n2-c1ccccc1C(C)C.
What is the InChIKey of 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is LLKQSGNCCDSSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN4O4/c1-17(2)18-7-4-5-9-23(18)35-24-16-19(26-22(31)8-6-10-25(26)39-3)21(30)15-20(24)27(32-28(35)36)33-11-13-34(14-12-33)29(37)38/h4-10,15-17H,11-14H2,1-3H3,(H,37,38).
What are the key properties of 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 551.02 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-2-oxo-1-(2-propan-2-ylphenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 135148967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).