8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

C25H22F2N6O — CID 136626675

IUPAC8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
SMILESCc1cn(-c2ccc3[nH]c(-c4nc5n(n4)CCOC5c4cc(F)c(F)c(C)c4C)cc3c2)cn1
InChIInChI=1S/C25H22F2N6O/c1-13-11-32(12-28-13)17-4-5-20-16(8-17)9-21(29-20)24-30-25-23(34-7-6-33(25)31-24)18-10-19(26)22(27)15(3)14(18)2/h4-5,8-12,23,29H,6-7H2,1-3H3
InChIKeyKYRSOKTYPVZXGZ-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.94
Rot. Bonds3

About 8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (PubChem CID 136626675) has the molecular formula C25H22F2N6O and a molecular weight of 460.49 g/mol. Its IUPAC name is 8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
PubChem CID136626675
Molecular FormulaC25H22F2N6O
Molecular Weight460.49 g/mol
Exact Mass460.18
IUPAC Name8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
SMILESCc1cn(-c2ccc3[nH]c(-c4nc5n(n4)CCOC5c4cc(F)c(F)c(C)c4C)cc3c2)cn1
InChIInChI=1S/C25H22F2N6O/c1-13-11-32(12-28-13)17-4-5-20-16(8-17)9-21(29-20)24-30-25-23(34-7-6-33(25)31-24)18-10-19(26)22(27)15(3)14(18)2/h4-5,8-12,23,29H,6-7H2,1-3H3
InChIKeyKYRSOKTYPVZXGZ-UHFFFAOYSA-N
XLogP4.94
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The IUPAC name of 8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine (CID 136626675) is 8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for 8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The canonical SMILES for 8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is Cc1cn(-c2ccc3[nH]c(-c4nc5n(n4)CCOC5c4cc(F)c(F)c(C)c4C)cc3c2)cn1.
What is the InChIKey of 8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
The InChIKey is KYRSOKTYPVZXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N6O/c1-13-11-32(12-28-13)17-4-5-20-16(8-17)9-21(29-20)24-30-25-23(34-7-6-33(25)31-24)18-10-19(26)22(27)15(3)14(18)2/h4-5,8-12,23,29H,6-7H2,1-3H3.
What are the key properties of 8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine?
8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine has a molecular weight of 460.49 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,5-difluoro-2,3-dimethylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 136626675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).