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

C24H22FN5O2 — CID 156557393

IUPAC4-[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
SMILESCc1nnc2nc(N3CCCOc4c(C#CC(C)(C)O)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C24H22FN5O2/c1-15-27-28-23-26-22(20-17(25)8-5-9-18(20)30(15)23)29-13-6-14-32-21-16(7-4-10-19(21)29)11-12-24(2,3)31/h4-5,7-10,31H,6,13-14H2,1-3H3
InChIKeyVVCSQMSPOIONQD-UHFFFAOYSA-N
MW431.47 g/mol
LogP3.77
Rot. Bonds1

About 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

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 (PubChem CID 156557393) has the molecular formula C24H22FN5O2 and a molecular weight of 431.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID156557393
Molecular FormulaC24H22FN5O2
Molecular Weight431.47 g/mol
Exact Mass431.18
IUPAC Name4-[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
SMILESCc1nnc2nc(N3CCCOc4c(C#CC(C)(C)O)cccc43)c3c(F)cccc3n12
InChIInChI=1S/C24H22FN5O2/c1-15-27-28-23-26-22(20-17(25)8-5-9-18(20)30(15)23)29-13-6-14-32-21-16(7-4-10-19(21)29)11-12-24(2,3)31/h4-5,7-10,31H,6,13-14H2,1-3H3
InChIKeyVVCSQMSPOIONQD-UHFFFAOYSA-N
XLogP3.77
TPSA75.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
9-(4,4-difluoro-3,3-dimethylpent-1-ynyl)-5-(6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,5-benzoxazepine
CID 167695649
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
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
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
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
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
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
N-[1-[2-[1-(6-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,5-dihydro-2H-4,1-benzoxazepin-6-yl]ethynyl]cyclopropyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
CID 166549277
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
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nnc2nc(N3CCCOc4c(C#CC(C)(C)O)cccc43)c3c(F)cccc3n12.
What is the InChIKey of 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?
The InChIKey is VVCSQMSPOIONQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O2/c1-15-27-28-23-26-22(20-17(25)8-5-9-18(20)30(15)23)29-13-6-14-32-21-16(7-4-10-19(21)29)11-12-24(2,3)31/h4-5,7-10,31H,6,13-14H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 431.47 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 156557393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).