4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid

C23H25N3O5 — CID 68603163

IUPAC4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cnc2ccc(OCCN3CCCOCC3)cc2c1=O
InChIInChI=1S/C23H25N3O5/c1-16-3-4-17(23(28)29)13-21(16)26-15-24-20-6-5-18(14-19(20)22(26)27)31-12-9-25-7-2-10-30-11-8-25/h3-6,13-15H,2,7-12H2,1H3,(H,28,29)
InChIKeyUBYHEXOYAKORRG-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.49
Rot. Bonds6

About 4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid

4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid (PubChem CID 68603163) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid
PubChem CID68603163
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid
SMILESCc1ccc(C(=O)O)cc1-n1cnc2ccc(OCCN3CCCOCC3)cc2c1=O
InChIInChI=1S/C23H25N3O5/c1-16-3-4-17(23(28)29)13-21(16)26-15-24-20-6-5-18(14-19(20)22(26)27)31-12-9-25-7-2-10-30-11-8-25/h3-6,13-15H,2,7-12H2,1H3,(H,28,29)
InChIKeyUBYHEXOYAKORRG-UHFFFAOYSA-N
XLogP2.49
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid with MolForge

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Related Compounds

3-(6-bromo-4-oxoquinazolin-3-yl)-4-methylbenzoic acid
CID 69229431
methyl 3-[6-[4-(2-methoxyethyl)piperazin-1-yl]-4-oxoquinazolin-3-yl]-4-methylbenzoate
CID 68603298
2-methyl-5-(2-morpholin-4-ylethoxy)benzoic acid
CID 82165954
3-[3-(1,4-oxazepan-4-yl)propoxy]benzoic acid
CID 63075111
N-cyclopropyl-4-methyl-3-[6-(1-methylpiperidin-4-yl)oxy-4-oxoquinazolin-3-yl]benzamide
CID 11316420
N-cyclopropyl-4-methyl-3-[6-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]benzamide
CID 66918958
1-[4-(2-morpholin-4-ylethoxy)phenyl]butan-1-one
CID 66821978
N-cyclopropyl-4-methyl-3-[6-[2-[methyl(pyridin-2-ylmethyl)amino]ethoxy]-4-oxoquinazolin-3-yl]benzamide
CID 11237052
N-cyclopropyl-3-[6-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]oxy-4-oxoquinazolin-3-yl]-4-methylbenzamide
CID 66918975
2-(5-amino-2-methylphenyl)-7-(2-pyrrolidin-1-ylethoxy)isoquinolin-1-one
CID 25178486
4-[2-(4-methylphenoxy)ethyl]morpholine;oxalic acid
CID 44827969
N-ethyl-3-[7-[2-(4-hydroxypiperidin-1-yl)ethoxy]-1-oxoisoquinolin-2-yl]-4-methylbenzamide
CID 11568610

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid?
The IUPAC name of 4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid (CID 68603163) is 4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid.
What is the SMILES notation for 4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid?
The canonical SMILES for 4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid is Cc1ccc(C(=O)O)cc1-n1cnc2ccc(OCCN3CCCOCC3)cc2c1=O.
What is the InChIKey of 4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid?
The InChIKey is UBYHEXOYAKORRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-16-3-4-17(23(28)29)13-21(16)26-15-24-20-6-5-18(14-19(20)22(26)27)31-12-9-25-7-2-10-30-11-8-25/h3-6,13-15H,2,7-12H2,1H3,(H,28,29).
What are the key properties of 4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid?
4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid has a molecular weight of 423.47 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[6-[2-(1,4-oxazepan-4-yl)ethoxy]-4-oxoquinazolin-3-yl]benzoic acid is sourced from PubChem (CID 68603163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).