4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

C30H30ClFN4O3 — CID 146235615

IUPAC4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(-c3ccccc3F)cc21
InChIInChI=1S/C30H30ClFN4O3/c1-4-19-9-8-10-20(5-2)27(19)36-26-16-22(21-11-6-7-12-25(21)32)24(31)15-23(26)28(33-29(36)37)35-14-13-34(30(38)39)17-18(35)3/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H,38,39)
InChIKeyOYHORMVEXZBIRK-UHFFFAOYSA-N
MW549.05 g/mol
LogP6.16
Rot. Bonds5

About 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid

4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 146235615) has the molecular formula C30H30ClFN4O3 and a molecular weight of 549.05 g/mol. Its IUPAC name is 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
PubChem CID146235615
Molecular FormulaC30H30ClFN4O3
Molecular Weight549.05 g/mol
Exact Mass548.20
IUPAC Name4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid
SMILESCCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(-c3ccccc3F)cc21
InChIInChI=1S/C30H30ClFN4O3/c1-4-19-9-8-10-20(5-2)27(19)36-26-16-22(21-11-6-7-12-25(21)32)24(31)15-23(26)28(33-29(36)37)35-14-13-34(30(38)39)17-18(35)3/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H,38,39)
InChIKeyOYHORMVEXZBIRK-UHFFFAOYSA-N
XLogP6.16
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.05
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-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

Related Compounds

6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(3-propyl-2-pyridinyl)quinazolin-2-one
CID 146235951
4-[6-chloro-7-cyclopropyl-1-(2,6-diethylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235411
4-[6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 135379141
6-chloro-1-(2-ethyl-6-methylphenyl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235804
6-chloro-7-(2-chlorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)quinazolin-2-one
CID 135148888
6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(2-methyl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254406
(3S)-4-[6-chloro-1-(2-cyano-6-propan-2-ylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 146235488
methyl (2R)-1-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-4-prop-2-enoylpiperazine-2-carboxylate
CID 146254426
(3S)-4-[6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 135379237
6-chloro-1-(2,6-diethylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-[(3S)-3-methylpyrrolidin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235522
(3S)-4-[6-fluoro-7-(2-fluorophenyl)-1-(2-methoxycarbonyl-6-methylphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylic acid
CID 175555497
6-chloro-1-(2,2-dimethylpropyl)-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-(trifluoromethyl)phenyl]quinazolin-2-one
CID 161182787

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid (CID 146235615) is 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is CCc1cccc(CC)c1-n1c(=O)nc(N2CCN(C(=O)O)CC2C)c2cc(Cl)c(-c3ccccc3F)cc21.
What is the InChIKey of 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is OYHORMVEXZBIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN4O3/c1-4-19-9-8-10-20(5-2)27(19)36-26-16-22(21-11-6-7-12-25(21)32)24(31)15-23(26)28(33-29(36)37)35-14-13-34(30(38)39)17-18(35)3/h6-12,15-16,18H,4-5,13-14,17H2,1-3H3,(H,38,39).
What are the key properties of 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid?
4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 549.05 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-1-(2,6-diethylphenyl)-7-(2-fluorophenyl)-2-oxoquinazolin-4-yl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 146235615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).