6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane

C25H26F5N5 — CID 156800222

IUPAC6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane
SMILESCC(C)(C)C(F)(F)F.Cc1cccc2c1CCCCN2c1nc2nncn2c2ccc(F)c(F)c12
InChIInChI=1S/C20H17F2N5.C5H9F3/c1-12-5-4-7-15-13(12)6-2-3-10-26(15)19-17-16(9-8-14(21)18(17)22)27-11-23-25-20(27)24-19;1-4(2,3)5(6,7)8/h4-5,7-9,11H,2-3,6,10H2,1H3;1-3H3
InChIKeyWPYNAPBETPKZCK-UHFFFAOYSA-N
MW491.51 g/mol
LogP6.93
Rot. Bonds1

About 6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane

6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane (PubChem CID 156800222) has the molecular formula C25H26F5N5 and a molecular weight of 491.51 g/mol. Its IUPAC name is 6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane.

Molecular Properties

Compound Name6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane
PubChem CID156800222
Molecular FormulaC25H26F5N5
Molecular Weight491.51 g/mol
Exact Mass491.21
IUPAC Name6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane
SMILESCC(C)(C)C(F)(F)F.Cc1cccc2c1CCCCN2c1nc2nncn2c2ccc(F)c(F)c12
InChIInChI=1S/C20H17F2N5.C5H9F3/c1-12-5-4-7-15-13(12)6-2-3-10-26(15)19-17-16(9-8-14(21)18(17)22)27-11-23-25-20(27)24-19;1-4(2,3)5(6,7)8/h4-5,7-9,11H,2-3,6,10H2,1H3;1-3H3
InChIKeyWPYNAPBETPKZCK-UHFFFAOYSA-N
XLogP6.93
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.51
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane with MolForge

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Related Compounds

7-[(2-Fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 85934126
7-[(3-Fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44531723
7-(o-Tolylmethyl)pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44531725
7-[[2-(Trifluoromethyl)phenyl]methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 11631788
7-[(4-Fluorophenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 22767694
5-(3-Methylphenyl)-[1,2,4]triazolo[4,3-c]quinazoline
CID 882138
N-(3,4-dimethylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-5-amine
CID 15989990
5-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-3-methyl[1,2,4]triazolo[4,3-c]quinazoline
CID 15990148
1-(2,3-Dimethylphenyl)-4-{7-methyl-[1,2,4]triazolo[4,3-A]pyrimidin-5-YL}piperazine
CID 16013668
1-(2,3-Dimethylphenyl)-4-{7-propyl-[1,2,4]triazolo[4,3-A]pyrimidin-5-YL}piperazine
CID 16013918
7-[(3-Methylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine
CID 44531727
3-Ethyl-7-phenyl-9-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,2-f]quinoline
CID 72703890

Frequently Asked Questions

What is the IUPAC name of 6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane?
The IUPAC name of 6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane (CID 156800222) is 6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane.
What is the SMILES notation for 6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane?
The canonical SMILES for 6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane is CC(C)(C)C(F)(F)F.Cc1cccc2c1CCCCN2c1nc2nncn2c2ccc(F)c(F)c12.
What is the InChIKey of 6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane?
The InChIKey is WPYNAPBETPKZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N5.C5H9F3/c1-12-5-4-7-15-13(12)6-2-3-10-26(15)19-17-16(9-8-14(21)18(17)22)27-11-23-25-20(27)24-19;1-4(2,3)5(6,7)8/h4-5,7-9,11H,2-3,6,10H2,1H3;1-3H3.
What are the key properties of 6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane?
6,7-difluoro-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane has a molecular weight of 491.51 g/mol, XLogP of 6.93, 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-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-[1,2,4]triazolo[4,3-a]quinazoline;1,1,1-trifluoro-2,2-dimethylpropane is sourced from PubChem (CID 156800222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).