2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

C27H25FN4O — CID 42118526

IUPAC2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESO=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(Cc1cnn(-c3ccccc3)c1)CC2
InChIInChI=1S/C27H25FN4O/c28-26-9-5-4-6-22(26)15-27(33)30-24-11-10-21-12-13-31(19-23(21)14-24)17-20-16-29-32(18-20)25-7-2-1-3-8-25/h1-11,14,16,18H,12-13,15,17,19H2,(H,30,33)
InChIKeyAVZNJQIAIQEZFN-UHFFFAOYSA-N
MW440.52 g/mol
LogP4.75
Rot. Bonds6

About 2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide

2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (PubChem CID 42118526) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.

Molecular Properties

Compound Name2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
PubChem CID42118526
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
SMILESO=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(Cc1cnn(-c3ccccc3)c1)CC2
InChIInChI=1S/C27H25FN4O/c28-26-9-5-4-6-22(26)15-27(33)30-24-11-10-21-12-13-31(19-23(21)14-24)17-20-16-29-32(18-20)25-7-2-1-3-8-25/h1-11,14,16,18H,12-13,15,17,19H2,(H,30,33)
InChIKeyAVZNJQIAIQEZFN-UHFFFAOYSA-N
XLogP4.75
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The IUPAC name of 2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide (CID 42118526) is 2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide.
What is the SMILES notation for 2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The canonical SMILES for 2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is O=C(Cc1ccccc1F)Nc1ccc2c(c1)CN(Cc1cnn(-c3ccccc3)c1)CC2.
What is the InChIKey of 2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
The InChIKey is AVZNJQIAIQEZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O/c28-26-9-5-4-6-22(26)15-27(33)30-24-11-10-21-12-13-31(19-23(21)14-24)17-20-16-29-32(18-20)25-7-2-1-3-8-25/h1-11,14,16,18H,12-13,15,17,19H2,(H,30,33).
What are the key properties of 2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide?
2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide has a molecular weight of 440.52 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-N-[2-[(1-phenylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinolin-7-yl]acetamide is sourced from PubChem (CID 42118526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).