2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H16F2N2O4 — CID 42891245

IUPAC2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H16F2N2O4/c1-11(24)23-10-13-5-3-2-4-12(13)8-15(23)18(25)22-14-6-7-16-17(9-14)27-19(20,21)26-16/h2-7,9,15H,8,10H2,1H3,(H,22,25)
InChIKeyIJWWIELQJVKGCX-UHFFFAOYSA-N
MW374.34 g/mol
LogP2.92
Rot. Bonds2

About 2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 42891245) has the molecular formula C19H16F2N2O4 and a molecular weight of 374.34 g/mol. Its IUPAC name is 2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID42891245
Molecular FormulaC19H16F2N2O4
Molecular Weight374.34 g/mol
Exact Mass374.11
IUPAC Name2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C19H16F2N2O4/c1-11(24)23-10-13-5-3-2-4-12(13)8-15(23)18(25)22-14-6-7-16-17(9-14)27-19(20,21)26-16/h2-7,9,15H,8,10H2,1H3,(H,22,25)
InChIKeyIJWWIELQJVKGCX-UHFFFAOYSA-N
XLogP2.92
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-2-acetyl-N-(4-ethoxy-3-methoxyphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 25444467
(3S)-2-acetyl-N-quinolin-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95382619
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-methylsulfonylpiperidine-2-carboxamide
CID 24667604
(2R)-1-acetyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydroindole-2-carboxamide
CID 92710254
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 58763318
2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4879151
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
tert-butyl 3-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 4908707
N-(3-fluoro-4-methylphenyl)-2-(furan-2-carbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 43008328
2-acetyl-N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 126790205
(3R)-2-benzoyl-N-(2,3-dihydro-1H-inden-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2127218

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 42891245) is 2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2CC1C(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is IJWWIELQJVKGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O4/c1-11(24)23-10-13-5-3-2-4-12(13)8-15(23)18(25)22-14-6-7-16-17(9-14)27-19(20,21)26-16/h2-7,9,15H,8,10H2,1H3,(H,22,25).
What are the key properties of 2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 374.34 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 42891245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).