N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide

C27H29FN2O2 — CID 58949687

IUPACN-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide
SMILESO=C1c2cccc(NC(=O)C34CC5CC(CC(F)(C5)C3)C4)c2CCN1Cc1ccccc1
InChIInChI=1S/C27H29FN2O2/c28-27-14-19-11-20(15-27)13-26(12-19,17-27)25(32)29-23-8-4-7-22-21(23)9-10-30(24(22)31)16-18-5-2-1-3-6-18/h1-8,19-20H,9-17H2,(H,29,32)
InChIKeyOUHZPMFRNNRAOV-UHFFFAOYSA-N
MW432.54 g/mol
LogP5.13
Rot. Bonds4

About N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide

N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide (PubChem CID 58949687) has the molecular formula C27H29FN2O2 and a molecular weight of 432.54 g/mol. Its IUPAC name is N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide.

Molecular Properties

Compound NameN-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide
PubChem CID58949687
Molecular FormulaC27H29FN2O2
Molecular Weight432.54 g/mol
Exact Mass432.22
IUPAC NameN-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide
SMILESO=C1c2cccc(NC(=O)C34CC5CC(CC(F)(C5)C3)C4)c2CCN1Cc1ccccc1
InChIInChI=1S/C27H29FN2O2/c28-27-14-19-11-20(15-27)13-26(12-19,17-27)25(32)29-23-8-4-7-22-21(23)9-10-30(24(22)31)16-18-5-2-1-3-6-18/h1-8,19-20H,9-17H2,(H,29,32)
InChIKeyOUHZPMFRNNRAOV-UHFFFAOYSA-N
XLogP5.13
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide?
The IUPAC name of N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide (CID 58949687) is N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide.
What is the SMILES notation for N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide?
The canonical SMILES for N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide is O=C1c2cccc(NC(=O)C34CC5CC(CC(F)(C5)C3)C4)c2CCN1Cc1ccccc1.
What is the InChIKey of N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide?
The InChIKey is OUHZPMFRNNRAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O2/c28-27-14-19-11-20(15-27)13-26(12-19,17-27)25(32)29-23-8-4-7-22-21(23)9-10-30(24(22)31)16-18-5-2-1-3-6-18/h1-8,19-20H,9-17H2,(H,29,32).
What are the key properties of N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide?
N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide has a molecular weight of 432.54 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-1-oxo-3,4-dihydroisoquinolin-5-yl)-3-fluoroadamantane-1-carboxamide is sourced from PubChem (CID 58949687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).