7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one

C26H24F2N4O4 — CID 158532850

IUPAC7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one
SMILES[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)c(OC)c4c3)Cc3ccc(OCC(F)F)cc32)cc1
InChIInChI=1S/C26H24F2N4O4/c1-30-25(35-3)21-12-18(7-11-22(21)29-30)31-14-16-4-8-20(36-15-24(27)28)13-23(16)32(26(31)33)17-5-9-19(34-2)10-6-17/h4-13,24H,14-15H2,1-3H3/i2D3
InChIKeyHNOVOHACALGIML-BMSJAHLVSA-N
MW497.52 g/mol
LogP5.51
Rot. Bonds8

About 7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one

7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one (PubChem CID 158532850) has the molecular formula C26H24F2N4O4 and a molecular weight of 497.52 g/mol. Its IUPAC name is 7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one
PubChem CID158532850
Molecular FormulaC26H24F2N4O4
Molecular Weight497.52 g/mol
Exact Mass497.20
IUPAC Name7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one
SMILES[2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)c(OC)c4c3)Cc3ccc(OCC(F)F)cc32)cc1
InChIInChI=1S/C26H24F2N4O4/c1-30-25(35-3)21-12-18(7-11-22(21)29-30)31-14-16-4-8-20(36-15-24(27)28)13-23(16)32(26(31)33)17-5-9-19(34-2)10-6-17/h4-13,24H,14-15H2,1-3H3/i2D3
InChIKeyHNOVOHACALGIML-BMSJAHLVSA-N
XLogP5.51
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

7-(2,2-difluoroethoxy)-3-(2,3-dimethylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[3,2-d]pyrimidin-2-one
CID 172723285
7-(2,2-difluoroethoxy)-3-(3-methylbenzimidazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
CID 172698772
7-(2,2-difluoroethoxy)-5-methyl-3-(2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrido[4,3-d]pyrimidin-2-one
CID 161210181
3-(1,1-difluoropropan-2-yloxy)-7-(2-methylindazol-5-yl)-5-[4-(trideuteriomethoxy)phenyl]-8H-pyrimido[5,4-c]pyridazin-6-one
CID 172696829
1-(4-chlorophenyl)-7-ethoxy-3-(2-methylindazol-5-yl)-4H-pyrido[3,2-d]pyrimidin-2-one;7-(2,2-difluoroethoxy)-1-[4-(difluoromethoxy)phenyl]-6-fluoro-3-(2-methylindazol-5-yl)-4H-quinazolin-2-one;5-[4-(difluoromethoxy)phenyl]-3-ethoxy-7-(2-methylindazol-5-yl)-8H-pyrimido[5,4-c]pyridazin-6-one;1-[4-(difluoromethoxy)phenyl]-7-ethoxy-3-(2-methylindazol-5-yl)-4H-quinazolin-2-one
CID 165014372
5-[(2,4-dimethoxyphenyl)methylamino]-3-(2-methylindazol-5-yl)-7-methylsulfanyl-1-[4-(trideuteriomethoxy)phenyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 154963821
6-methoxy-2-(4-methylquinolin-6-yl)-3H-isoindol-1-one
CID 59543192
1-(4-chlorophenyl)-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-7-(ethylamino)-3-(2-methylindazol-5-yl)-4H-pyrido[2,3-d]pyrimidin-2-one;1-[4-(difluoromethoxy)phenyl]-3-(2-methylindazol-5-yl)-7-(2,2,2-trifluoroethylamino)-4H-pyrido[2,3-d]pyrimidin-2-one;1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-7-(2,2,2-trifluoroethylamino)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 165071183
3-methoxy-2-methylindazole-5-carboxamide
CID 168895113
6-(4-methoxyphenyl)-3-methyl-7H-imidazo[1,5-b][1,2,4]triazole-2,5-dione
CID 16767058
2-(4-tert-butylphenyl)-6-(2-fluoropropoxy)-3H-isoindol-1-one
CID 143544861
3-[[4-[4-(2,2-difluoroethoxy)quinazolin-6-yl]piperazin-1-yl]methyl]-1-methylpyrazin-2-one
CID 126896494

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one?
The IUPAC name of 7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one (CID 158532850) is 7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one.
What is the SMILES notation for 7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one?
The canonical SMILES for 7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one is [2H]C([2H])([2H])Oc1ccc(N2C(=O)N(c3ccc4nn(C)c(OC)c4c3)Cc3ccc(OCC(F)F)cc32)cc1.
What is the InChIKey of 7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one?
The InChIKey is HNOVOHACALGIML-BMSJAHLVSA-N. The full InChI is InChI=1S/C26H24F2N4O4/c1-30-25(35-3)21-12-18(7-11-22(21)29-30)31-14-16-4-8-20(36-15-24(27)28)13-23(16)32(26(31)33)17-5-9-19(34-2)10-6-17/h4-13,24H,14-15H2,1-3H3/i2D3.
What are the key properties of 7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one?
7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one has a molecular weight of 497.52 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-difluoroethoxy)-3-(3-methoxy-2-methylindazol-5-yl)-1-[4-(trideuteriomethoxy)phenyl]-4H-quinazolin-2-one is sourced from PubChem (CID 158532850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).