3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one

C26H22FN3O — CID 136785939

IUPAC3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one
SMILESCC[C@@H](C)c1ccc(-n2c(-c3c[nH]c4ccc(F)cc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H22FN3O/c1-3-16(2)17-8-11-19(12-9-17)30-25(29-24-7-5-4-6-20(24)26(30)31)22-15-28-23-13-10-18(27)14-21(22)23/h4-16,28H,3H2,1-2H3/t16-/m1/s1
InChIKeyCAAVXIFUGLRPMS-MRXNPFEDSA-N
MW411.48 g/mol
LogP6.19
Rot. Bonds4

About 3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one

3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one (PubChem CID 136785939) has the molecular formula C26H22FN3O and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one
PubChem CID136785939
Molecular FormulaC26H22FN3O
Molecular Weight411.48 g/mol
Exact Mass411.17
IUPAC Name3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one
SMILESCC[C@@H](C)c1ccc(-n2c(-c3c[nH]c4ccc(F)cc34)nc3ccccc3c2=O)cc1
InChIInChI=1S/C26H22FN3O/c1-3-16(2)17-8-11-19(12-9-17)30-25(29-24-7-5-4-6-20(24)26(30)31)22-15-28-23-13-10-18(27)14-21(22)23/h4-16,28H,3H2,1-2H3/t16-/m1/s1
InChIKeyCAAVXIFUGLRPMS-MRXNPFEDSA-N
XLogP6.19
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one 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

3-(4-butan-2-ylphenyl)-2-(1H-indol-7-yl)quinazolin-4-one
CID 46840315
3-(4-butan-2-ylphenyl)-2-(3,5-dimethoxyphenyl)quinazolin-4-one
CID 24720134
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
3-(4-ethylphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7846312
3-(4-butan-2-ylphenyl)-2-[2-[(E)-2-(dimethylamino)ethenyl]-3-nitrophenyl]quinazolin-4-one
CID 87407082
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650
3-[4-[(2R)-butan-2-yl]phenyl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 7629175
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2580849
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
2-[(1S)-1-(butylamino)ethyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 7481861
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 5213988
3-(4-ethoxyphenyl)-2-[(1S)-1-(4-fluorophenyl)ethyl]sulfanylquinazolin-4-one
CID 7857004

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one?
The IUPAC name of 3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one (CID 136785939) is 3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one.
What is the SMILES notation for 3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one?
The canonical SMILES for 3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one is CC[C@@H](C)c1ccc(-n2c(-c3c[nH]c4ccc(F)cc34)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one?
The InChIKey is CAAVXIFUGLRPMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H22FN3O/c1-3-16(2)17-8-11-19(12-9-17)30-25(29-24-7-5-4-6-20(24)26(30)31)22-15-28-23-13-10-18(27)14-21(22)23/h4-16,28H,3H2,1-2H3/t16-/m1/s1.
What are the key properties of 3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one?
3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one has a molecular weight of 411.48 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2R)-butan-2-yl]phenyl]-2-(5-fluoro-1H-indol-3-yl)quinazolin-4-one is sourced from PubChem (CID 136785939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).