3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one

C26H22FN3O2S — CID 41449778

IUPAC3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C26H22FN3O2S/c1-16-15-18-9-3-7-13-22(18)29(16)24(31)17(2)33-26-28-21-12-6-4-10-19(21)25(32)30(26)23-14-8-5-11-20(23)27/h3-14,16-17H,15H2,1-2H3/t16-,17+/m0/s1
InChIKeyUBDICYMQBAUBFR-DLBZAZTESA-N
MW459.55 g/mol
LogP4.98
Rot. Bonds4

About 3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one

3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one (PubChem CID 41449778) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
PubChem CID41449778
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
SMILESC[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)N1c2ccccc2C[C@@H]1C
InChIInChI=1S/C26H22FN3O2S/c1-16-15-18-9-3-7-13-22(18)29(16)24(31)17(2)33-26-28-21-12-6-4-10-19(21)25(32)30(26)23-14-8-5-11-20(23)27/h3-14,16-17H,15H2,1-2H3/t16-,17+/m0/s1
InChIKeyUBDICYMQBAUBFR-DLBZAZTESA-N
XLogP4.98
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-[(2R)-butan-2-yl]-2-[(2S)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 11926055
3-(furan-2-ylmethyl)-2-[(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 40906231
2-[(2R)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 42155758
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-phenylpropanamide
CID 4813958
4-[2-[2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 98407988
(2S)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylpropanamide
CID 2439456
N-(2,6-difluorophenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 55416975
(2S)-2-[[4-amino-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]propan-1-one
CID 9440720
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-quinazolin-4-ylsulfanylpropan-1-one
CID 9324206
(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-quinolin-2-ylsulfanylpropan-1-one
CID 7754971
2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 4024181
(2S)-1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(1-methyltetrazol-5-yl)sulfanylpropan-1-one
CID 7365402

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one (CID 41449778) is 3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one is C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1F)C(=O)N1c2ccccc2C[C@@H]1C.
What is the InChIKey of 3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
The InChIKey is UBDICYMQBAUBFR-DLBZAZTESA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-16-15-18-9-3-7-13-22(18)29(16)24(31)17(2)33-26-28-21-12-6-4-10-19(21)25(32)30(26)23-14-8-5-11-20(23)27/h3-14,16-17H,15H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one?
3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one has a molecular weight of 459.55 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-2-[(2R)-1-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one is sourced from PubChem (CID 41449778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).