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

C24H19ClF3N5 — CID 156557374

IUPAC8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC(C)(C#Cc1cccc2c1CCCN2c1nc2nncn2c2cc(Cl)c(F)cc12)C(F)F
InChIInChI=1S/C24H19ClF3N5/c1-24(2,22(27)28)9-8-14-5-3-7-19-15(14)6-4-10-32(19)21-16-11-18(26)17(25)12-20(16)33-13-29-31-23(33)30-21/h3,5,7,11-13,22H,4,6,10H2,1-2H3
InChIKeyDHUGFAKSCBRMBF-UHFFFAOYSA-N
MW469.90 g/mol
LogP5.80
Rot. Bonds2

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

8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156557374) has the molecular formula C24H19ClF3N5 and a molecular weight of 469.90 g/mol. Its IUPAC name is 8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156557374
Molecular FormulaC24H19ClF3N5
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCC(C)(C#Cc1cccc2c1CCCN2c1nc2nncn2c2cc(Cl)c(F)cc12)C(F)F
InChIInChI=1S/C24H19ClF3N5/c1-24(2,22(27)28)9-8-14-5-3-7-19-15(14)6-4-10-32(19)21-16-11-18(26)17(25)12-20(16)33-13-29-31-23(33)30-21/h3,5,7,11-13,22H,4,6,10H2,1-2H3
InChIKeyDHUGFAKSCBRMBF-UHFFFAOYSA-N
XLogP5.80
TPSA46.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.90
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-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-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline (CID 156557374) is 8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-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-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-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-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is CC(C)(C#Cc1cccc2c1CCCN2c1nc2nncn2c2cc(Cl)c(F)cc12)C(F)F.
What is the InChIKey of 8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is DHUGFAKSCBRMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3N5/c1-24(2,22(27)28)9-8-14-5-3-7-19-15(14)6-4-10-32(19)21-16-11-18(26)17(25)12-20(16)33-13-29-31-23(33)30-21/h3,5,7,11-13,22H,4,6,10H2,1-2H3.
What are the key properties of 8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline?
8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 469.90 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[5-(4,4-difluoro-3,3-dimethylbut-1-ynyl)-3,4-dihydro-2H-quinolin-1-yl]-7-fluoro-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156557374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).