5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

C26H23F2N5 — CID 156536694

IUPAC5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCCC1(C#Cc2cccc3c2CCCN3c2nc3nnc(C)n3c3ccc(F)c(F)c23)CC1
InChIInChI=1S/C26H23F2N5/c1-3-26(13-14-26)12-11-17-6-4-8-20-18(17)7-5-15-32(20)24-22-21(10-9-19(27)23(22)28)33-16(2)30-31-25(33)29-24/h4,6,8-10H,3,5,7,13-15H2,1-2H3
InChIKeyIYQYLRUAWFOQRV-UHFFFAOYSA-N
MW443.50 g/mol
LogP5.49
Rot. Bonds2

About 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline

5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536694) has the molecular formula C26H23F2N5 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156536694
Molecular FormulaC26H23F2N5
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCCC1(C#Cc2cccc3c2CCCN3c2nc3nnc(C)n3c3ccc(F)c(F)c23)CC1
InChIInChI=1S/C26H23F2N5/c1-3-26(13-14-26)12-11-17-6-4-8-20-18(17)7-5-15-32(20)24-22-21(10-9-19(27)23(22)28)33-16(2)30-31-25(33)29-24/h4,6,8-10H,3,5,7,13-15H2,1-2H3
InChIKeyIYQYLRUAWFOQRV-UHFFFAOYSA-N
XLogP5.49
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536694) is 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is CCC1(C#Cc2cccc3c2CCCN3c2nc3nnc(C)n3c3ccc(F)c(F)c23)CC1.
What is the InChIKey of 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is IYQYLRUAWFOQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5/c1-3-26(13-14-26)12-11-17-6-4-8-20-18(17)7-5-15-32(20)24-22-21(10-9-19(27)23(22)28)33-16(2)30-31-25(33)29-24/h4,6,8-10H,3,5,7,13-15H2,1-2H3.
What are the key properties of 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline?
5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 443.50 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(1-ethylcyclopropyl)ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-6,7-difluoro-1-methyl-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).