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

C24H20F2N6O — CID 136626665

IUPAC8-(3,4-difluoro-2-methylphenyl)-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)CCOC5c4ccc(F)c(F)c4C)cc3c2)cn1
InChIInChI=1S/C24H20F2N6O/c1-13-11-31(12-27-13)16-3-6-19-15(9-16)10-20(28-19)23-29-24-22(33-8-7-32(24)30-23)17-4-5-18(25)21(26)14(17)2/h3-6,9-12,22,28H,7-8H2,1-2H3
InChIKeyIMAPKDPPQLCVKS-UHFFFAOYSA-N
MW446.46 g/mol
LogP4.63
Rot. Bonds3

About 8-(3,4-difluoro-2-methylphenyl)-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-(3,4-difluoro-2-methylphenyl)-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 136626665) has the molecular formula C24H20F2N6O and a molecular weight of 446.46 g/mol. Its IUPAC name is 8-(3,4-difluoro-2-methylphenyl)-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-(3,4-difluoro-2-methylphenyl)-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 CID136626665
Molecular FormulaC24H20F2N6O
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name8-(3,4-difluoro-2-methylphenyl)-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)CCOC5c4ccc(F)c(F)c4C)cc3c2)cn1
InChIInChI=1S/C24H20F2N6O/c1-13-11-31(12-27-13)16-3-6-19-15(9-16)10-20(28-19)23-29-24-22(33-8-7-32(24)30-23)17-4-5-18(25)21(26)14(17)2/h3-6,9-12,22,28H,7-8H2,1-2H3
InChIKeyIMAPKDPPQLCVKS-UHFFFAOYSA-N
XLogP4.63
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3,4-difluoro-2-methylphenyl)-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-(3,4-difluoro-2-methylphenyl)-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 136626665) is 8-(3,4-difluoro-2-methylphenyl)-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-(3,4-difluoro-2-methylphenyl)-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-(3,4-difluoro-2-methylphenyl)-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)CCOC5c4ccc(F)c(F)c4C)cc3c2)cn1.
What is the InChIKey of 8-(3,4-difluoro-2-methylphenyl)-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 IMAPKDPPQLCVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O/c1-13-11-31(12-27-13)16-3-6-19-15(9-16)10-20(28-19)23-29-24-22(33-8-7-32(24)30-23)17-4-5-18(25)21(26)14(17)2/h3-6,9-12,22,28H,7-8H2,1-2H3.
What are the key properties of 8-(3,4-difluoro-2-methylphenyl)-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-(3,4-difluoro-2-methylphenyl)-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 446.46 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-difluoro-2-methylphenyl)-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 136626665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).