[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C25H24FN5O4 — CID 146509556

IUPAC[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1cc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1OC(=O)N1C[C@H]2C[C@@H]1CN2C
InChIInChI=1S/C25H24FN5O4/c1-13-6-16-18(29-13)4-5-20(23(16)26)34-24-17-8-22(21(33-3)9-19(17)27-12-28-24)35-25(32)31-11-14-7-15(31)10-30(14)2/h4-6,8-9,12,14-15,29H,7,10-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyZFJRNVJKSUCSBO-HUUCEWRRSA-N
MW477.50 g/mol
LogP4.25
Rot. Bonds4

About [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 146509556) has the molecular formula C25H24FN5O4 and a molecular weight of 477.50 g/mol. Its IUPAC name is [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID146509556
Molecular FormulaC25H24FN5O4
Molecular Weight477.50 g/mol
Exact Mass477.18
IUPAC Name[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1cc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1OC(=O)N1C[C@H]2C[C@@H]1CN2C
InChIInChI=1S/C25H24FN5O4/c1-13-6-16-18(29-13)4-5-20(23(16)26)34-24-17-8-22(21(33-3)9-19(17)27-12-28-24)35-25(32)31-11-14-7-15(31)10-30(14)2/h4-6,8-9,12,14-15,29H,7,10-11H2,1-3H3/t14-,15-/m1/s1
InChIKeyZFJRNVJKSUCSBO-HUUCEWRRSA-N
XLogP4.25
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 146509556) is [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is COc1cc2ncnc(Oc3ccc4[nH]c(C)cc4c3F)c2cc1OC(=O)N1C[C@H]2C[C@@H]1CN2C.
What is the InChIKey of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZFJRNVJKSUCSBO-HUUCEWRRSA-N. The full InChI is InChI=1S/C25H24FN5O4/c1-13-6-16-18(29-13)4-5-20(23(16)26)34-24-17-8-22(21(33-3)9-19(17)27-12-28-24)35-25(32)31-11-14-7-15(31)10-30(14)2/h4-6,8-9,12,14-15,29H,7,10-11H2,1-3H3/t14-,15-/m1/s1.
What are the key properties of [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 477.50 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-7-methoxyquinazolin-6-yl] (1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 146509556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).