4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline

C20H15ClF3N3 — CID 135152419

IUPAC4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline
SMILESCC1(C)Cc2cc(C(F)(F)F)ccc2C(c2nc(Cl)c3ccccc3n2)=N1
InChIInChI=1S/C20H15ClF3N3/c1-19(2)10-11-9-12(20(22,23)24)7-8-13(11)16(27-19)18-25-15-6-4-3-5-14(15)17(21)26-18/h3-9H,10H2,1-2H3
InChIKeyXTQUXYRWZUIESE-UHFFFAOYSA-N
MW389.81 g/mol
LogP5.47
Rot. Bonds1

About 4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline

4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline (PubChem CID 135152419) has the molecular formula C20H15ClF3N3 and a molecular weight of 389.81 g/mol. Its IUPAC name is 4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline.

Molecular Properties

Compound Name4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline
PubChem CID135152419
Molecular FormulaC20H15ClF3N3
Molecular Weight389.81 g/mol
Exact Mass389.09
IUPAC Name4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline
SMILESCC1(C)Cc2cc(C(F)(F)F)ccc2C(c2nc(Cl)c3ccccc3n2)=N1
InChIInChI=1S/C20H15ClF3N3/c1-19(2)10-11-9-12(20(22,23)24)7-8-13(11)16(27-19)18-25-15-6-4-3-5-14(15)17(21)26-18/h3-9H,10H2,1-2H3
InChIKeyXTQUXYRWZUIESE-UHFFFAOYSA-N
XLogP5.47
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.81
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline?
The IUPAC name of 4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline (CID 135152419) is 4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline.
What is the SMILES notation for 4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline?
The canonical SMILES for 4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline is CC1(C)Cc2cc(C(F)(F)F)ccc2C(c2nc(Cl)c3ccccc3n2)=N1.
What is the InChIKey of 4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline?
The InChIKey is XTQUXYRWZUIESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3/c1-19(2)10-11-9-12(20(22,23)24)7-8-13(11)16(27-19)18-25-15-6-4-3-5-14(15)17(21)26-18/h3-9H,10H2,1-2H3.
What are the key properties of 4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline?
4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline has a molecular weight of 389.81 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3,3-dimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]quinazoline is sourced from PubChem (CID 135152419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).