ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

C24H22BrFN2O2 — CID 100621108

IUPACethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
SMILESCCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1cccc(F)c1
InChIInChI=1S/C24H22BrFN2O2/c1-2-30-22(29)15-28-23(16-7-4-3-5-8-16)20-14-18(25)11-12-21(20)27-24(28)17-9-6-10-19(26)13-17/h3-14,23-24,27H,2,15H2,1H3/t23-,24+/m0/s1
InChIKeyFLQVAQMVZKJFJC-BJKOFHAPSA-N
MW469.35 g/mol
LogP5.67
Rot. Bonds5

About ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate

ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (PubChem CID 100621108) has the molecular formula C24H22BrFN2O2 and a molecular weight of 469.35 g/mol. Its IUPAC name is ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
PubChem CID100621108
Molecular FormulaC24H22BrFN2O2
Molecular Weight469.35 g/mol
Exact Mass468.08
IUPAC Nameethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
SMILESCCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1cccc(F)c1
InChIInChI=1S/C24H22BrFN2O2/c1-2-30-22(29)15-28-23(16-7-4-3-5-8-16)20-14-18(25)11-12-21(20)27-24(28)17-9-6-10-19(26)13-17/h3-14,23-24,27H,2,15H2,1H3/t23-,24+/m0/s1
InChIKeyFLQVAQMVZKJFJC-BJKOFHAPSA-N
XLogP5.67
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate 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

ethyl 2-[6-bromo-2-(4-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 3840634
methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 71945848
ethyl 2-[(2R,4R)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 6348233
ethyl 2-[(2S,4R)-6-bromo-2-(2-methoxyphenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 6566661
methyl 2-[(2S,4S)-6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 40830770
methyl 2-[6-bromo-2-(4-chlorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 3404269
methyl 2-[(2R,4R)-6-bromo-2-[4-(diethylamino)phenyl]-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
CID 6348923
ethyl 2-[(4S)-6-bromo-2-(3-bromophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 99796160
ethyl 2-[6-bromo-2-(3-chlorophenyl)-4-phenyl-4H-quinazolin-3-yl]acetate
CID 2870249
1-(7-bromo-5-phenyl-1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)propan-1-one
CID 67354176
(5R)-7-bromo-4-pentanoyl-5-phenyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 7012711
ethyl (2R,5S)-5-(3-fluorophenyl)pyrrolidine-2-carboxylate
CID 131887910

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The IUPAC name of ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (CID 100621108) is ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is CCOC(=O)CN1[C@@H](c2ccccc2)c2cc(Br)ccc2N[C@H]1c1cccc(F)c1.
What is the InChIKey of ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The InChIKey is FLQVAQMVZKJFJC-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H22BrFN2O2/c1-2-30-22(29)15-28-23(16-7-4-3-5-8-16)20-14-18(25)11-12-21(20)27-24(28)17-9-6-10-19(26)13-17/h3-14,23-24,27H,2,15H2,1H3/t23-,24+/m0/s1.
What are the key properties of ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate has a molecular weight of 469.35 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R,4S)-6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is sourced from PubChem (CID 100621108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).