6,7-difluoro-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

C25H20F5N5 — CID 156536988

IUPAC6,7-difluoro-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
SMILESCC(C)(C#Cc1cccc2c1CCCCN2c1nc2nncn2c2ccc(F)c(F)c12)C(F)(F)F
InChIInChI=1S/C25H20F5N5/c1-24(2,25(28,29)30)12-11-15-6-5-8-18-16(15)7-3-4-13-34(18)22-20-19(10-9-17(26)21(20)27)35-14-31-33-23(35)32-22/h5-6,8-10,14H,3-4,7,13H2,1-2H3
InChIKeyDFUPQNRDUYHJHJ-UHFFFAOYSA-N
MW485.46 g/mol
LogP5.97
Rot. Bonds1

About 6,7-difluoro-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

6,7-difluoro-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 (PubChem CID 156536988) has the molecular formula C25H20F5N5 and a molecular weight of 485.46 g/mol. Its IUPAC name is 6,7-difluoro-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.

Molecular Properties

Compound Name6,7-difluoro-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
PubChem CID156536988
Molecular FormulaC25H20F5N5
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC Name6,7-difluoro-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
SMILESCC(C)(C#Cc1cccc2c1CCCCN2c1nc2nncn2c2ccc(F)c(F)c12)C(F)(F)F
InChIInChI=1S/C25H20F5N5/c1-24(2,25(28,29)30)12-11-15-6-5-8-18-16(15)7-3-4-13-34(18)22-20-19(10-9-17(26)21(20)27)35-14-31-33-23(35)32-22/h5-6,8-10,14H,3-4,7,13H2,1-2H3
InChIKeyDFUPQNRDUYHJHJ-UHFFFAOYSA-N
XLogP5.97
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.46
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6,7-difluoro-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-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?
The IUPAC name of 6,7-difluoro-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 156536988) is 6,7-difluoro-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.
What is the SMILES notation for 6,7-difluoro-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?
The canonical SMILES for 6,7-difluoro-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 is CC(C)(C#Cc1cccc2c1CCCCN2c1nc2nncn2c2ccc(F)c(F)c12)C(F)(F)F.
What is the InChIKey of 6,7-difluoro-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?
The InChIKey is DFUPQNRDUYHJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N5/c1-24(2,25(28,29)30)12-11-15-6-5-8-18-16(15)7-3-4-13-34(18)22-20-19(10-9-17(26)21(20)27)35-14-31-33-23(35)32-22/h5-6,8-10,14H,3-4,7,13H2,1-2H3.
What are the key properties of 6,7-difluoro-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?
6,7-difluoro-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 has a molecular weight of 485.46 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-difluoro-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 is sourced from PubChem (CID 156536988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).