8-(4-fluoro-2-propan-2-ylphenyl)-2-[5-(4-methylimidazol-1-yl)-1H-indol-2-yl]-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine

C26H25FN6O — CID 136626695

IUPAC8-(4-fluoro-2-propan-2-ylphenyl)-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)cc4C(C)C)cc3c2)cn1
InChIInChI=1S/C26H25FN6O/c1-15(2)21-12-18(27)4-6-20(21)24-26-30-25(31-33(26)8-9-34-24)23-11-17-10-19(5-7-22(17)29-23)32-13-16(3)28-14-32/h4-7,10-15,24,29H,8-9H2,1-3H3
InChIKeyNCFAFWDYRCJUCS-UHFFFAOYSA-N
MW456.53 g/mol
LogP5.30
Rot. Bonds4

About 8-(4-fluoro-2-propan-2-ylphenyl)-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-fluoro-2-propan-2-ylphenyl)-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 136626695) has the molecular formula C26H25FN6O and a molecular weight of 456.53 g/mol. Its IUPAC name is 8-(4-fluoro-2-propan-2-ylphenyl)-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-fluoro-2-propan-2-ylphenyl)-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 CID136626695
Molecular FormulaC26H25FN6O
Molecular Weight456.53 g/mol
Exact Mass456.21
IUPAC Name8-(4-fluoro-2-propan-2-ylphenyl)-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)cc4C(C)C)cc3c2)cn1
InChIInChI=1S/C26H25FN6O/c1-15(2)21-12-18(27)4-6-20(21)24-26-30-25(31-33(26)8-9-34-24)23-11-17-10-19(5-7-22(17)29-23)32-13-16(3)28-14-32/h4-7,10-15,24,29H,8-9H2,1-3H3
InChIKeyNCFAFWDYRCJUCS-UHFFFAOYSA-N
XLogP5.30
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluoro-2-propan-2-ylphenyl)-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-fluoro-2-propan-2-ylphenyl)-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 136626695) is 8-(4-fluoro-2-propan-2-ylphenyl)-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-fluoro-2-propan-2-ylphenyl)-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-fluoro-2-propan-2-ylphenyl)-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)cc4C(C)C)cc3c2)cn1.
What is the InChIKey of 8-(4-fluoro-2-propan-2-ylphenyl)-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 NCFAFWDYRCJUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O/c1-15(2)21-12-18(27)4-6-20(21)24-26-30-25(31-33(26)8-9-34-24)23-11-17-10-19(5-7-22(17)29-23)32-13-16(3)28-14-32/h4-7,10-15,24,29H,8-9H2,1-3H3.
What are the key properties of 8-(4-fluoro-2-propan-2-ylphenyl)-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-fluoro-2-propan-2-ylphenyl)-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 456.53 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluoro-2-propan-2-ylphenyl)-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 136626695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).