5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one

C32H24F2IN3O2 — CID 158817770

IUPAC5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one
SMILESNc1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12.O=c1c2cccc(I)c2ccn1Cc1ccc(F)cc1
InChIInChI=1S/C16H11FINO.C16H13FN2O/c2*17-12-6-4-11(5-7-12)10-19-9-8-13-14(16(19)20)2-1-3-15(13)18/h1-9H,10H2;1-9H,10,18H2
InChIKeyIVMFTJOYWPAJCL-UHFFFAOYSA-N
MW647.46 g/mol
LogP6.56
Rot. Bonds4

About 5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one

5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one (PubChem CID 158817770) has the molecular formula C32H24F2IN3O2 and a molecular weight of 647.46 g/mol. Its IUPAC name is 5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one.

Molecular Properties

Compound Name5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one
PubChem CID158817770
Molecular FormulaC32H24F2IN3O2
Molecular Weight647.46 g/mol
Exact Mass647.09
IUPAC Name5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one
SMILESNc1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12.O=c1c2cccc(I)c2ccn1Cc1ccc(F)cc1
InChIInChI=1S/C16H11FINO.C16H13FN2O/c2*17-12-6-4-11(5-7-12)10-19-9-8-13-14(16(19)20)2-1-3-15(13)18/h1-9H,10H2;1-9H,10,18H2
InChIKeyIVMFTJOYWPAJCL-UHFFFAOYSA-N
XLogP6.56
TPSA70.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.46
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluorophenyl)methyl]isoquinolin-1-one
CID 9354445
3-amino-1-[(4-iodophenyl)methyl]pyridin-2-one
CID 65478210
5-(1,4-diazepan-1-ylsulfonyl)-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;hydrochloride
CID 24757586
3-amino-1-[(3-fluorophenyl)methyl]pyridin-2-one
CID 62101796
3-amino-1-[(3,5-difluorophenyl)methyl]pyridin-2-one
CID 105403383
3-iodo-1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-2-one
CID 79785653
1-[(4-fluorophenyl)methyl]-4-[(4-methylphenyl)methyl]pyrazine-2,3-dione
CID 22520207
5-iodo-2-methylisoquinolin-1-one
CID 70267311
4-amino-3-bromo-1-[(3-fluorophenyl)methyl]pyridin-2-one;hydrochloride
CID 22050881
1-[(2,4-difluorophenyl)methyl]-3-iodopyridin-2-one
CID 79785373
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
3-amino-1-[(3-bromo-5-fluorophenyl)methyl]pyridin-2-one
CID 79710063

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one?
The IUPAC name of 5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one (CID 158817770) is 5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one.
What is the SMILES notation for 5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one?
The canonical SMILES for 5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one is Nc1cccc2c(=O)n(Cc3ccc(F)cc3)ccc12.O=c1c2cccc(I)c2ccn1Cc1ccc(F)cc1.
What is the InChIKey of 5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one?
The InChIKey is IVMFTJOYWPAJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FINO.C16H13FN2O/c2*17-12-6-4-11(5-7-12)10-19-9-8-13-14(16(19)20)2-1-3-15(13)18/h1-9H,10H2;1-9H,10,18H2.
What are the key properties of 5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one?
5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one has a molecular weight of 647.46 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(4-fluorophenyl)methyl]isoquinolin-1-one;2-[(4-fluorophenyl)methyl]-5-iodoisoquinolin-1-one is sourced from PubChem (CID 158817770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).