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

C17H17FN2O — CID 3255338

IUPACN-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17FN2O/c18-16-7-5-13(6-8-16)11-19-17(21)20-10-9-14-3-1-2-4-15(14)12-20/h1-8H,9-12H2,(H,19,21)
InChIKeyDOIKZBXXUDZCJO-UHFFFAOYSA-N
MW284.33 g/mol
LogP3.09
Rot. Bonds2

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

N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 3255338) has the molecular formula C17H17FN2O and a molecular weight of 284.33 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID3255338
Molecular FormulaC17H17FN2O
Molecular Weight284.33 g/mol
Exact Mass284.13
IUPAC NameN-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCc1ccc(F)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H17FN2O/c18-16-7-5-13(6-8-16)11-19-17(21)20-10-9-14-3-1-2-4-15(14)12-20/h1-8H,9-12H2,(H,19,21)
InChIKeyDOIKZBXXUDZCJO-UHFFFAOYSA-N
XLogP3.09
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 3255338) is N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NCc1ccc(F)cc1)N1CCc2ccccc2C1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is DOIKZBXXUDZCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O/c18-16-7-5-13(6-8-16)11-19-17(21)20-10-9-14-3-1-2-4-15(14)12-20/h1-8H,9-12H2,(H,19,21).
What are the key properties of N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 284.33 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 3255338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).