4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine

C24H19F4N5O — CID 156800434

IUPAC4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine
SMILESCc1nnc2nc(N3CCOc4c(C#CC(C)(C)C(F)(F)F)cccc43)c3cc(F)ccc3n12
InChIInChI=1S/C24H19F4N5O/c1-14-30-31-22-29-21(17-13-16(25)7-8-18(17)33(14)22)32-11-12-34-20-15(5-4-6-19(20)32)9-10-23(2,3)24(26,27)28/h4-8,13H,11-12H2,1-3H3
InChIKeyBNQDVXHGOGHHOU-UHFFFAOYSA-N
MW469.44 g/mol
LogP5.20
Rot. Bonds1

About 4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine

4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 156800434) has the molecular formula C24H19F4N5O and a molecular weight of 469.44 g/mol. Its IUPAC name is 4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID156800434
Molecular FormulaC24H19F4N5O
Molecular Weight469.44 g/mol
Exact Mass469.15
IUPAC Name4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine
SMILESCc1nnc2nc(N3CCOc4c(C#CC(C)(C)C(F)(F)F)cccc43)c3cc(F)ccc3n12
InChIInChI=1S/C24H19F4N5O/c1-14-30-31-22-29-21(17-13-16(25)7-8-18(17)33(14)22)32-11-12-34-20-15(5-4-6-19(20)32)9-10-23(2,3)24(26,27)28/h4-8,13H,11-12H2,1-3H3
InChIKeyBNQDVXHGOGHHOU-UHFFFAOYSA-N
XLogP5.20
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine (CID 156800434) is 4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine is Cc1nnc2nc(N3CCOc4c(C#CC(C)(C)C(F)(F)F)cccc43)c3cc(F)ccc3n12.
What is the InChIKey of 4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is BNQDVXHGOGHHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F4N5O/c1-14-30-31-22-29-21(17-13-16(25)7-8-18(17)33(14)22)32-11-12-34-20-15(5-4-6-19(20)32)9-10-23(2,3)24(26,27)28/h4-8,13H,11-12H2,1-3H3.
What are the key properties of 4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine?
4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 469.44 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-8-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 156800434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).