8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline

C23H17ClFN5 — CID 156557677

IUPAC8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1cc2c(N3CCCc4c(C#CC5CC5)cccc43)nc3nncn3c2cc1Cl
InChIInChI=1S/C23H17ClFN5/c24-18-12-21-17(11-19(18)25)22(27-23-28-26-13-30(21)23)29-10-2-4-16-15(3-1-5-20(16)29)9-8-14-6-7-14/h1,3,5,11-14H,2,4,6-7,10H2
InChIKeySWIJRKUXURQIQZ-UHFFFAOYSA-N
MW417.88 g/mol
LogP4.92
Rot. Bonds1

About 8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline

8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156557677) has the molecular formula C23H17ClFN5 and a molecular weight of 417.88 g/mol. Its IUPAC name is 8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156557677
Molecular FormulaC23H17ClFN5
Molecular Weight417.88 g/mol
Exact Mass417.12
IUPAC Name8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1cc2c(N3CCCc4c(C#CC5CC5)cccc43)nc3nncn3c2cc1Cl
InChIInChI=1S/C23H17ClFN5/c24-18-12-21-17(11-19(18)25)22(27-23-28-26-13-30(21)23)29-10-2-4-16-15(3-1-5-20(16)29)9-8-14-6-7-14/h1,3,5,11-14H,2,4,6-7,10H2
InChIKeySWIJRKUXURQIQZ-UHFFFAOYSA-N
XLogP4.92
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.88
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (CID 156557677) is 8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is Fc1cc2c(N3CCCc4c(C#CC5CC5)cccc43)nc3nncn3c2cc1Cl.
What is the InChIKey of 8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is SWIJRKUXURQIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN5/c24-18-12-21-17(11-19(18)25)22(27-23-28-26-13-30(21)23)29-10-2-4-16-15(3-1-5-20(16)29)9-8-14-6-7-14/h1,3,5,11-14H,2,4,6-7,10H2.
What are the key properties of 8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 417.88 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[5-(2-cyclopropylethynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156557677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).