6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

C24H19F2N5 — CID 156536913

IUPAC6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFCC1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3cccc(F)c23)CC1
InChIInChI=1S/C24H19F2N5/c25-14-24(11-12-24)10-9-16-4-1-7-19-17(16)5-3-13-30(19)22-21-18(26)6-2-8-20(21)31-15-27-29-23(31)28-22/h1-2,4,6-8,15H,3,5,11-14H2
InChIKeyOBIYPVQNCGJCKM-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.60
Rot. Bonds2

About 6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline

6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156536913) has the molecular formula C24H19F2N5 and a molecular weight of 415.45 g/mol. Its IUPAC name is 6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156536913
Molecular FormulaC24H19F2N5
Molecular Weight415.45 g/mol
Exact Mass415.16
IUPAC Name6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline
SMILESFCC1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3cccc(F)c23)CC1
InChIInChI=1S/C24H19F2N5/c25-14-24(11-12-24)10-9-16-4-1-7-19-17(16)5-3-13-30(19)22-21-18(26)6-2-8-20(21)31-15-27-29-23(31)28-22/h1-2,4,6-8,15H,3,5,11-14H2
InChIKeyOBIYPVQNCGJCKM-UHFFFAOYSA-N
XLogP4.60
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.60
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 6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline (CID 156536913) is 6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is FCC1(C#Cc2cccc3c2CCCN3c2nc3nncn3c3cccc(F)c23)CC1.
What is the InChIKey of 6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is OBIYPVQNCGJCKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5/c25-14-24(11-12-24)10-9-16-4-1-7-19-17(16)5-3-13-30(19)22-21-18(26)6-2-8-20(21)31-15-27-29-23(31)28-22/h1-2,4,6-8,15H,3,5,11-14H2.
What are the key properties of 6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline?
6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 415.45 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[5-[2-[1-(fluoromethyl)cyclopropyl]ethynyl]-3,4-dihydro-2H-quinolin-1-yl]-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156536913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).