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

C24H16ClF4N5 — CID 165380413

IUPAC8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1cc2c(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cccc43)nc3nncn3c2cc1Cl
InChIInChI=1S/C24H16ClF4N5/c25-17-12-20-16(11-18(17)26)21(31-22-32-30-13-34(20)22)33-10-2-4-15-14(3-1-5-19(15)33)6-7-23(8-9-23)24(27,28)29/h1,3,5,11-13H,2,4,8-10H2
InChIKeyBJXMTZYWDJIXGC-UHFFFAOYSA-N
MW485.87 g/mol
LogP5.85
Rot. Bonds1

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

8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 165380413) has the molecular formula C24H16ClF4N5 and a molecular weight of 485.87 g/mol. Its IUPAC name is 8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID165380413
Molecular FormulaC24H16ClF4N5
Molecular Weight485.87 g/mol
Exact Mass485.10
IUPAC Name8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFc1cc2c(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cccc43)nc3nncn3c2cc1Cl
InChIInChI=1S/C24H16ClF4N5/c25-17-12-20-16(11-18(17)26)21(31-22-32-30-13-34(20)22)33-10-2-4-15-14(3-1-5-19(15)33)6-7-23(8-9-23)24(27,28)29/h1,3,5,11-13H,2,4,8-10H2
InChIKeyBJXMTZYWDJIXGC-UHFFFAOYSA-N
XLogP5.85
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.87
LogP ≤ 55.85
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-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 165380413) is 8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is Fc1cc2c(N3CCCc4c(C#CC5(C(F)(F)F)CC5)cccc43)nc3nncn3c2cc1Cl.
What is the InChIKey of 8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is BJXMTZYWDJIXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N5/c25-17-12-20-16(11-18(17)26)21(31-22-32-30-13-34(20)22)33-10-2-4-15-14(3-1-5-19(15)33)6-7-23(8-9-23)24(27,28)29/h1,3,5,11-13H,2,4,8-10H2.
What are the key properties of 8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 485.87 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-5-[5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 165380413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).