2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine

C56H60F2N4O5 — CID 158222665

IUPAC2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine
SMILESNCc1ccc(F)cc1.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)occc12
InChIInChI=1S/C28H29FN2O2.C21H23NO3.C7H8FN/c29-22-6-4-18(5-7-22)17-31-9-8-23-24(27(31)33)2-1-3-25(23)30-26(32)16-28-13-19-10-20(14-28)12-21(11-19)15-28;23-19(12-21-9-13-6-14(10-21)8-15(7-13)11-21)22-18-3-1-2-17-16(18)4-5-25-20(17)24;8-7-3-1-6(5-9)2-4-7/h1-9,19-21H,10-17H2,(H,30,32);1-5,13-15H,6-12H2,(H,22,23);1-4H,5,9H2
InChIKeyGDKVLWITNDJGJF-UHFFFAOYSA-N
MW907.12 g/mol
LogP11.36
Rot. Bonds9

About 2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine

2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine (PubChem CID 158222665) has the molecular formula C56H60F2N4O5 and a molecular weight of 907.12 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine
PubChem CID158222665
Molecular FormulaC56H60F2N4O5
Molecular Weight907.12 g/mol
Exact Mass906.45
IUPAC Name2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine
SMILESNCc1ccc(F)cc1.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)occc12
InChIInChI=1S/C28H29FN2O2.C21H23NO3.C7H8FN/c29-22-6-4-18(5-7-22)17-31-9-8-23-24(27(31)33)2-1-3-25(23)30-26(32)16-28-13-19-10-20(14-28)12-21(11-19)15-28;23-19(12-21-9-13-6-14(10-21)8-15(7-13)11-21)22-18-3-1-2-17-16(18)4-5-25-20(17)24;8-7-3-1-6(5-9)2-4-7/h1-9,19-21H,10-17H2,(H,30,32);1-5,13-15H,6-12H2,(H,22,23);1-4H,5,9H2
InChIKeyGDKVLWITNDJGJF-UHFFFAOYSA-N
XLogP11.36
TPSA136.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.12
LogP ≤ 511.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine?
The IUPAC name of 2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine (CID 158222665) is 2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine.
What is the SMILES notation for 2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine?
The canonical SMILES for 2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine is NCc1ccc(F)cc1.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12.O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)occc12.
What is the InChIKey of 2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine?
The InChIKey is GDKVLWITNDJGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O2.C21H23NO3.C7H8FN/c29-22-6-4-18(5-7-22)17-31-9-8-23-24(27(31)33)2-1-3-25(23)30-26(32)16-28-13-19-10-20(14-28)12-21(11-19)15-28;23-19(12-21-9-13-6-14(10-21)8-15(7-13)11-21)22-18-3-1-2-17-16(18)4-5-25-20(17)24;8-7-3-1-6(5-9)2-4-7/h1-9,19-21H,10-17H2,(H,30,32);1-5,13-15H,6-12H2,(H,22,23);1-4H,5,9H2.
What are the key properties of 2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine?
2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine has a molecular weight of 907.12 g/mol, XLogP of 11.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-5-yl]acetamide;2-(1-adamantyl)-N-(1-oxoisochromen-5-yl)acetamide;(4-fluorophenyl)methanamine is sourced from PubChem (CID 158222665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).