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

C23H20BrFN2O2 — CID 71945848

IUPACmethyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(c2cccc(F)c2)Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C23H20BrFN2O2/c1-29-21(28)14-27-22(15-6-3-2-4-7-15)19-13-17(24)10-11-20(19)26-23(27)16-8-5-9-18(25)12-16/h2-13,22-23,26H,14H2,1H3
InChIKeyCIYZHGMJYYBIGT-UHFFFAOYSA-N
MW455.33 g/mol
LogP5.28
Rot. Bonds4

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

methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (PubChem CID 71945848) has the molecular formula C23H20BrFN2O2 and a molecular weight of 455.33 g/mol. Its IUPAC name is methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
PubChem CID71945848
Molecular FormulaC23H20BrFN2O2
Molecular Weight455.33 g/mol
Exact Mass454.07
IUPAC Namemethyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate
SMILESCOC(=O)CN1C(c2cccc(F)c2)Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C23H20BrFN2O2/c1-29-21(28)14-27-22(15-6-3-2-4-7-15)19-13-17(24)10-11-20(19)26-23(27)16-8-5-9-18(25)12-16/h2-13,22-23,26H,14H2,1H3
InChIKeyCIYZHGMJYYBIGT-UHFFFAOYSA-N
XLogP5.28
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.33
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The IUPAC name of methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate (CID 71945848) is methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate.
What is the SMILES notation for methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The canonical SMILES for methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is COC(=O)CN1C(c2cccc(F)c2)Nc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
The InChIKey is CIYZHGMJYYBIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrFN2O2/c1-29-21(28)14-27-22(15-6-3-2-4-7-15)19-13-17(24)10-11-20(19)26-23(27)16-8-5-9-18(25)12-16/h2-13,22-23,26H,14H2,1H3.
What are the key properties of methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate?
methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate has a molecular weight of 455.33 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-bromo-2-(3-fluorophenyl)-4-phenyl-2,4-dihydro-1H-quinazolin-3-yl]acetate is sourced from PubChem (CID 71945848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).