2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

C27H24F2N2O3 — CID 91414338

IUPAC2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)c3c(F)cccc3F)cc1)=NC(C)(C)C2
InChIInChI=1S/C27H24F2N2O3/c1-27(2)15-17-9-12-19(34-3)13-20(17)23(31-27)14-24(32)16-7-10-18(11-8-16)30-26(33)25-21(28)5-4-6-22(25)29/h4-13H,14-15H2,1-3H3,(H,30,33)
InChIKeyJGULTJIUFYSHKC-UHFFFAOYSA-N
MW462.50 g/mol
LogP5.62
Rot. Bonds6

About 2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide

2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (PubChem CID 91414338) has the molecular formula C27H24F2N2O3 and a molecular weight of 462.50 g/mol. Its IUPAC name is 2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
PubChem CID91414338
Molecular FormulaC27H24F2N2O3
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)c3c(F)cccc3F)cc1)=NC(C)(C)C2
InChIInChI=1S/C27H24F2N2O3/c1-27(2)15-17-9-12-19(34-3)13-20(17)23(31-27)14-24(32)16-7-10-18(11-8-16)30-26(33)25-21(28)5-4-6-22(25)29/h4-13H,14-15H2,1-3H3,(H,30,33)
InChIKeyJGULTJIUFYSHKC-UHFFFAOYSA-N
XLogP5.62
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.50
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91600016
4-fluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90841114
2,3-difluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91157801
4-ethoxy-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91407955
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2-(4-methoxyphenyl)acetamide
CID 91027700
2,4,5-trifluoro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 90696669
2,5-dichloro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]thiophene-3-carboxamide
CID 91030723
3-methoxy-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91178030
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]formamide
CID 91303508
N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-2,6,6-trimethylcyclohexene-1-carboxamide
CID 91078060
2,4,6-trichloro-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide
CID 91445722
3-(2-chloro-6-fluorophenyl)-N-[3-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 91505227

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide (CID 91414338) is 2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is COc1ccc2c(c1)C(CC(=O)c1ccc(NC(=O)c3c(F)cccc3F)cc1)=NC(C)(C)C2.
What is the InChIKey of 2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
The InChIKey is JGULTJIUFYSHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O3/c1-27(2)15-17-9-12-19(34-3)13-20(17)23(31-27)14-24(32)16-7-10-18(11-8-16)30-26(33)25-21(28)5-4-6-22(25)29/h4-13H,14-15H2,1-3H3,(H,30,33).
What are the key properties of 2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide?
2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide has a molecular weight of 462.50 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[4-[2-(7-methoxy-3,3-dimethyl-4H-isoquinolin-1-yl)acetyl]phenyl]benzamide is sourced from PubChem (CID 91414338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).