2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one

C12H13FINO — CID 81110530

IUPAC2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(I)ccc2CCN1CCCF
InChIInChI=1S/C12H13FINO/c13-5-1-6-15-7-4-9-2-3-10(14)8-11(9)12(15)16/h2-3,8H,1,4-7H2
InChIKeyHQRCPMASMOWLPX-UHFFFAOYSA-N
MW333.14 g/mol
LogP2.65
Rot. Bonds3

About 2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one

2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one (PubChem CID 81110530) has the molecular formula C12H13FINO and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one
PubChem CID81110530
Molecular FormulaC12H13FINO
Molecular Weight333.14 g/mol
Exact Mass333.00
IUPAC Name2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2cc(I)ccc2CCN1CCCF
InChIInChI=1S/C12H13FINO/c13-5-1-6-15-7-4-9-2-3-10(14)8-11(9)12(15)16/h2-3,8H,1,4-7H2
InChIKeyHQRCPMASMOWLPX-UHFFFAOYSA-N
XLogP2.65
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one (CID 81110530) is 2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one is O=C1c2cc(I)ccc2CCN1CCCF.
What is the InChIKey of 2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one?
The InChIKey is HQRCPMASMOWLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FINO/c13-5-1-6-15-7-4-9-2-3-10(14)8-11(9)12(15)16/h2-3,8H,1,4-7H2.
What are the key properties of 2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one?
2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one has a molecular weight of 333.14 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropropyl)-7-iodo-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 81110530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).