2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

C19H18F2N2O2 — CID 53167554

IUPAC2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2C1C(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C19H18F2N2O2/c1-12(24)23-7-6-14-4-2-3-5-17(14)18(23)19(25)22-11-13-8-15(20)10-16(21)9-13/h2-5,8-10,18H,6-7,11H2,1H3,(H,22,25)
InChIKeyNTDDNCOGUQIKIN-UHFFFAOYSA-N
MW344.36 g/mol
LogP2.73
Rot. Bonds3

About 2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 53167554) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID53167554
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(=O)N1CCc2ccccc2C1C(=O)NCc1cc(F)cc(F)c1
InChIInChI=1S/C19H18F2N2O2/c1-12(24)23-7-6-14-4-2-3-5-17(14)18(23)19(25)22-11-13-8-15(20)10-16(21)9-13/h2-5,8-10,18H,6-7,11H2,1H3,(H,22,25)
InChIKeyNTDDNCOGUQIKIN-UHFFFAOYSA-N
XLogP2.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-acetyl-N-[(2,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53167550
(1R)-2-acetyl-N-(pyridin-3-ylmethyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95101655
2-acetyl-N-(3-methoxypropyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71838203
2-acetyl-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014903
(1R)-N-[(3,5-difluorophenyl)methyl]-3-oxo-2-propyl-1,4-dihydroisoquinoline-1-carboxamide
CID 95096226
(1R)-N-[(2-chloro-4-fluorophenyl)methyl]-2-propanoyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 95101695
N-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 173054812
2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71830124
2-acetyl-N-[2,6-di(propan-2-yl)phenyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 68712464
methyl 1-(furan-2-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71794172
2-acetyl-N,N-diethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 53014905
1-[2-(2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl)acetyl]-N-[(3-fluoro-4-methylphenyl)methyl]piperidine-4-carboxamide
CID 55724646

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 53167554) is 2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(=O)N1CCc2ccccc2C1C(=O)NCc1cc(F)cc(F)c1.
What is the InChIKey of 2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is NTDDNCOGUQIKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c1-12(24)23-7-6-14-4-2-3-5-17(14)18(23)19(25)22-11-13-8-15(20)10-16(21)9-13/h2-5,8-10,18H,6-7,11H2,1H3,(H,22,25).
What are the key properties of 2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 344.36 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 53167554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).