4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol

C25H24FN5O — CID 156536493

IUPAC4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol
SMILESCc1nnc2nc(N3CCCCc4c(C#CC(C)(C)O)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C25H24FN5O/c1-16-28-29-24-27-23(22-19(26)10-7-12-21(22)31(16)24)30-15-5-4-9-18-17(8-6-11-20(18)30)13-14-25(2,3)32/h6-8,10-12,32H,4-5,9,15H2,1-3H3
InChIKeyMVGLUXUXMYZLDY-UHFFFAOYSA-N
MW429.50 g/mol
LogP4.32
Rot. Bonds1

About 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol

4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol (PubChem CID 156536493) has the molecular formula C25H24FN5O and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol
PubChem CID156536493
Molecular FormulaC25H24FN5O
Molecular Weight429.50 g/mol
Exact Mass429.20
IUPAC Name4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol
SMILESCc1nnc2nc(N3CCCCc4c(C#CC(C)(C)O)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C25H24FN5O/c1-16-28-29-24-27-23(22-19(26)10-7-12-21(22)31(16)24)30-15-5-4-9-18-17(8-6-11-20(18)30)13-14-25(2,3)32/h6-8,10-12,32H,4-5,9,15H2,1-3H3
InChIKeyMVGLUXUXMYZLDY-UHFFFAOYSA-N
XLogP4.32
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

4-[5-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepin-9-yl]-2-methylbut-3-yn-2-ol
CID 156557393
6-fluoro-1-methyl-5-[5-[3-methyl-3-(2-methylimidazol-1-yl)but-1-ynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 166549149
6-chloro-7-fluoro-1-methyl-5-[6-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 175790218
5-(6-bromo-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557403
1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-6-(3,3,4,4-tetramethylpent-1-ynyl)-3,5-dihydro-2H-4,1-benzoxazepine
CID 167378524
8-[6-(2-cyclopropylethynyl)-2,3,4,5-tetrahydro-1-benzazepin-1-yl]-10-fluoro-3-methyl-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 166547565
9-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 165380443
tert-butyl N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]carbamate
CID 166549278
N-[4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]-2-methylbut-3-yn-2-yl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166549163
6,7-difluoro-1-methyl-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 165380567
6-fluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557326
10-fluoro-3-methyl-8-[5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-2,4,5,7,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene
CID 166547770

Frequently Asked Questions

What is the IUPAC name of 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol (CID 156536493) is 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol is Cc1nnc2nc(N3CCCCc4c(C#CC(C)(C)O)cccc43)c3c(F)cccc3n12.
What is the InChIKey of 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is MVGLUXUXMYZLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O/c1-16-28-29-24-27-23(22-19(26)10-7-12-21(22)31(16)24)30-15-5-4-9-18-17(8-6-11-20(18)30)13-14-25(2,3)32/h6-8,10-12,32H,4-5,9,15H2,1-3H3.
What are the key properties of 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol?
4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 429.50 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-2,3,4,5-tetrahydro-1-benzazepin-6-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 156536493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).