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

C25H27ClFN5 — CID 156557705

IUPAC8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCN1CN2C(=N1)N=C(N1CCCc3c(CCC4(C)CC4)cccc31)c1cc(F)c(Cl)cc12
InChIInChI=1S/C25H27ClFN5/c1-25(10-11-25)9-8-16-5-3-7-21-17(16)6-4-12-31(21)23-18-13-20(27)19(26)14-22(18)32-15-30(2)29-24(32)28-23/h3,5,7,13-14H,4,6,8-12,15H2,1-2H3
InChIKeyLKZMWDOORWMMJW-UHFFFAOYSA-N
MW451.98 g/mol
LogP5.41
Rot. Bonds3

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

8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline (PubChem CID 156557705) has the molecular formula C25H27ClFN5 and a molecular weight of 451.98 g/mol. Its IUPAC name is 8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline.

Molecular Properties

Compound Name8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline
PubChem CID156557705
Molecular FormulaC25H27ClFN5
Molecular Weight451.98 g/mol
Exact Mass451.19
IUPAC Name8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline
SMILESCN1CN2C(=N1)N=C(N1CCCc3c(CCC4(C)CC4)cccc31)c1cc(F)c(Cl)cc12
InChIInChI=1S/C25H27ClFN5/c1-25(10-11-25)9-8-16-5-3-7-21-17(16)6-4-12-31(21)23-18-13-20(27)19(26)14-22(18)32-15-30(2)29-24(32)28-23/h3,5,7,13-14H,4,6,8-12,15H2,1-2H3
InChIKeyLKZMWDOORWMMJW-UHFFFAOYSA-N
XLogP5.41
TPSA34.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[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-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline?
The IUPAC name of 8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline (CID 156557705) is 8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline.
What is the SMILES notation for 8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline?
The canonical SMILES for 8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline is CN1CN2C(=N1)N=C(N1CCCc3c(CCC4(C)CC4)cccc31)c1cc(F)c(Cl)cc12.
What is the InChIKey of 8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline?
The InChIKey is LKZMWDOORWMMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5/c1-25(10-11-25)9-8-16-5-3-7-21-17(16)6-4-12-31(21)23-18-13-20(27)19(26)14-22(18)32-15-30(2)29-24(32)28-23/h3,5,7,13-14H,4,6,8-12,15H2,1-2H3.
What are the key properties of 8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline?
8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline has a molecular weight of 451.98 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-fluoro-2-methyl-5-[5-[2-(1-methylcyclopropyl)ethyl]-3,4-dihydro-2H-quinolin-1-yl]-1H-[1,2,4]triazolo[4,3-a]quinazoline is sourced from PubChem (CID 156557705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).