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

C19H19FN2O2 — CID 4800509

IUPAC2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)NCc1ccccc1F
InChIInChI=1S/C19H19FN2O2/c1-13(23)22-12-16-8-3-2-6-14(16)10-18(22)19(24)21-11-15-7-4-5-9-17(15)20/h2-9,18H,10-12H2,1H3,(H,21,24)
InChIKeySXSPNTQEDWLULS-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.42
Rot. Bonds3

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

2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4800509) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4800509
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(=O)N1Cc2ccccc2CC1C(=O)NCc1ccccc1F
InChIInChI=1S/C19H19FN2O2/c1-13(23)22-12-16-8-3-2-6-14(16)10-18(22)19(24)21-11-15-7-4-5-9-17(15)20/h2-9,18H,10-12H2,1H3,(H,21,24)
InChIKeySXSPNTQEDWLULS-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4800509) is 2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(=O)N1Cc2ccccc2CC1C(=O)NCc1ccccc1F.
What is the InChIKey of 2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is SXSPNTQEDWLULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-13(23)22-12-16-8-3-2-6-14(16)10-18(22)19(24)21-11-15-7-4-5-9-17(15)20/h2-9,18H,10-12H2,1H3,(H,21,24).
What are the key properties of 2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 326.37 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4800509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).