3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one

C23H18F2N2O2 — CID 164667479

IUPAC3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(C(F)(F)C2(c3ccccc3)NCc3ccccc3N2)c2ccccc21
InChIInChI=1S/C23H18F2N2O2/c24-22(25,20-17-11-5-6-12-18(17)21(28)29-20)23(16-9-2-1-3-10-16)26-14-15-8-4-7-13-19(15)27-23/h1-13,20,26-27H,14H2
InChIKeyDMMLNEVQVWKMFH-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.60
Rot. Bonds3

About 3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one

3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one (PubChem CID 164667479) has the molecular formula C23H18F2N2O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one
PubChem CID164667479
Molecular FormulaC23H18F2N2O2
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one
SMILESO=C1OC(C(F)(F)C2(c3ccccc3)NCc3ccccc3N2)c2ccccc21
InChIInChI=1S/C23H18F2N2O2/c24-22(25,20-17-11-5-6-12-18(17)21(28)29-20)23(16-9-2-1-3-10-16)26-14-15-8-4-7-13-19(15)27-23/h1-13,20,26-27H,14H2
InChIKeyDMMLNEVQVWKMFH-UHFFFAOYSA-N
XLogP4.60
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one with MolForge

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Related Compounds

methyl 4-(2,3-dihydro-1H-perimidin-2-yl)benzoate
CID 668465
1(3H)-Isobenzofuranone, 3-((2-(2-(4-phenyl-1-piperazinyl)ethyl)phenyl)amino)-
CID 3021701
1(3H)-Isobenzofuranone, 3-((2-(2-(4-(4-fluorophenyl)-1-piperazinyl)ethyl)phenyl)amino)-
CID 3021703
1(3H)-Isobenzofuranone, 3-((2-(2-(4-(2-methylphenyl)-1-piperazinyl)ethyl)phenyl)amino)-
CID 3021705
N-(4-fluorophenyl)-3-oxo-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxamide
CID 73168191
3-[3-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-3H-2-benzofuran-1-one;hydrochloride
CID 177644422
1,1,1,3,3,3-Hexafluoropropan-2-yl 3-methyl-2-(13-methyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)benzoate
CID 122400796
methyl 2-[[1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]benzoate
CID 42691607
1'-[3-(4-fluoro-N-(4-fluorophenyl)anilino)propyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 15983998
3-[2-[1-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one
CID 23320773
3-[2-[2-(4-fluorophenyl)-2-piperazin-1-ylethyl]anilino]-3H-2-benzofuran-1-one
CID 57241089
7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one
CID 86288632

Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one?
The IUPAC name of 3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one (CID 164667479) is 3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one is O=C1OC(C(F)(F)C2(c3ccccc3)NCc3ccccc3N2)c2ccccc21.
What is the InChIKey of 3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one?
The InChIKey is DMMLNEVQVWKMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2/c24-22(25,20-17-11-5-6-12-18(17)21(28)29-20)23(16-9-2-1-3-10-16)26-14-15-8-4-7-13-19(15)27-23/h1-13,20,26-27H,14H2.
What are the key properties of 3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one?
3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one has a molecular weight of 392.41 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-(2-phenyl-3,4-dihydro-1H-quinazolin-2-yl)methyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 164667479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).