N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide

C27H22FN3O — CID 23160773

IUPACN-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide
SMILESCC1(C)Cc2c(NC(=O)c3ccc(F)cc3)cccc2C(c2cnc3ccccc3c2)=N1
InChIInChI=1S/C27H22FN3O/c1-27(2)15-22-21(25(31-27)19-14-18-6-3-4-8-23(18)29-16-19)7-5-9-24(22)30-26(32)17-10-12-20(28)13-11-17/h3-14,16H,15H2,1-2H3,(H,30,32)
InChIKeyNWSQSOZQBSHFDF-UHFFFAOYSA-N
MW423.49 g/mol
LogP5.80
Rot. Bonds3

About N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide

N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide (PubChem CID 23160773) has the molecular formula C27H22FN3O and a molecular weight of 423.49 g/mol. Its IUPAC name is N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide
PubChem CID23160773
Molecular FormulaC27H22FN3O
Molecular Weight423.49 g/mol
Exact Mass423.17
IUPAC NameN-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide
SMILESCC1(C)Cc2c(NC(=O)c3ccc(F)cc3)cccc2C(c2cnc3ccccc3c2)=N1
InChIInChI=1S/C27H22FN3O/c1-27(2)15-22-21(25(31-27)19-14-18-6-3-4-8-23(18)29-16-19)7-5-9-24(22)30-26(32)17-10-12-20(28)13-11-17/h3-14,16H,15H2,1-2H3,(H,30,32)
InChIKeyNWSQSOZQBSHFDF-UHFFFAOYSA-N
XLogP5.80
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.49
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide?
The IUPAC name of N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide (CID 23160773) is N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide.
What is the SMILES notation for N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide?
The canonical SMILES for N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide is CC1(C)Cc2c(NC(=O)c3ccc(F)cc3)cccc2C(c2cnc3ccccc3c2)=N1.
What is the InChIKey of N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide?
The InChIKey is NWSQSOZQBSHFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O/c1-27(2)15-22-21(25(31-27)19-14-18-6-3-4-8-23(18)29-16-19)7-5-9-24(22)30-26(32)17-10-12-20(28)13-11-17/h3-14,16H,15H2,1-2H3,(H,30,32).
What are the key properties of N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide?
N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide has a molecular weight of 423.49 g/mol, XLogP of 5.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-1-quinolin-3-yl-4H-isoquinolin-5-yl)-4-fluorobenzamide is sourced from PubChem (CID 23160773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).