1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol

C23H21FN6O — CID 175790124

IUPAC1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESC#CC(C)(O)Cc1cncc2c1CCCN2c1nc2nnc(C)n2c2ccc(F)cc12
InChIInChI=1S/C23H21FN6O/c1-4-23(3,31)11-15-12-25-13-20-17(15)6-5-9-29(20)21-18-10-16(24)7-8-19(18)30-14(2)27-28-22(30)26-21/h1,7-8,10,12-13,31H,5-6,9,11H2,2-3H3
InChIKeyVJAIDRFCVJSOHX-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.13
Rot. Bonds3

About 1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol

1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol (PubChem CID 175790124) has the molecular formula C23H21FN6O and a molecular weight of 416.46 g/mol. Its IUPAC name is 1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol.

Molecular Properties

Compound Name1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol
PubChem CID175790124
Molecular FormulaC23H21FN6O
Molecular Weight416.46 g/mol
Exact Mass416.18
IUPAC Name1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol
SMILESC#CC(C)(O)Cc1cncc2c1CCCN2c1nc2nnc(C)n2c2ccc(F)cc12
InChIInChI=1S/C23H21FN6O/c1-4-23(3,31)11-15-12-25-13-20-17(15)6-5-9-29(20)21-18-10-16(24)7-8-19(18)30-14(2)27-28-22(30)26-21/h1,7-8,10,12-13,31H,5-6,9,11H2,2-3H3
InChIKeyVJAIDRFCVJSOHX-UHFFFAOYSA-N
XLogP3.13
TPSA79.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol with MolForge

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Related Compounds

5-[5-[2-[1-(difluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridin-1-yl]-7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
CID 156536847
4-[1-(7-fluoro-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbutan-2-ol
CID 156557348
7-fluoro-1-methyl-5-[5-(4,4,4-trifluoro-3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557718
7-fluoro-5-[7-fluoro-5-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557717
7-fluoro-5-(7-fluoro-5-methyl-3,4-dihydro-2H-quinolin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557132
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
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
CID 166549351
CID 166549351
1-chloro-7-fluoro-5-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline
CID 175789976
7-fluoro-1-methyl-5-[4-methyl-6-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 166549394
6,8-difluoro-1-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
CID 156557369
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

Frequently Asked Questions

What is the IUPAC name of 1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol?
The IUPAC name of 1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol (CID 175790124) is 1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol.
What is the SMILES notation for 1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol?
The canonical SMILES for 1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol is C#CC(C)(O)Cc1cncc2c1CCCN2c1nc2nnc(C)n2c2ccc(F)cc12.
What is the InChIKey of 1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol?
The InChIKey is VJAIDRFCVJSOHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O/c1-4-23(3,31)11-15-12-25-13-20-17(15)6-5-9-29(20)21-18-10-16(24)7-8-19(18)30-14(2)27-28-22(30)26-21/h1,7-8,10,12-13,31H,5-6,9,11H2,2-3H3.
What are the key properties of 1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol?
1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol has a molecular weight of 416.46 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(7-fluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazolin-5-yl)-3,4-dihydro-2H-1,7-naphthyridin-5-yl]-2-methylbut-3-yn-2-ol is sourced from PubChem (CID 175790124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).