6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C20H17FN4O — CID 134455181

IUPAC6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1
InChIInChI=1S/C20H17FN4O/c21-18-9-14(22)2-4-15(18)13-8-17(19(23)25-10-13)11-1-3-16-12(7-11)5-6-24-20(16)26/h1-4,7-10H,5-6,22H2,(H2,23,25)(H,24,26)
InChIKeyKUTIXGOSORIUBQ-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.01
Rot. Bonds2

About 6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 134455181) has the molecular formula C20H17FN4O and a molecular weight of 348.38 g/mol. Its IUPAC name is 6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID134455181
Molecular FormulaC20H17FN4O
Molecular Weight348.38 g/mol
Exact Mass348.14
IUPAC Name6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1
InChIInChI=1S/C20H17FN4O/c21-18-9-14(22)2-4-15(18)13-8-17(19(23)25-10-13)11-1-3-16-12(7-11)5-6-24-20(16)26/h1-4,7-10H,5-6,22H2,(H2,23,25)(H,24,26)
InChIKeyKUTIXGOSORIUBQ-UHFFFAOYSA-N
XLogP3.01
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 134455181) is 6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1.
What is the InChIKey of 6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is KUTIXGOSORIUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O/c21-18-9-14(22)2-4-15(18)13-8-17(19(23)25-10-13)11-1-3-16-12(7-11)5-6-24-20(16)26/h1-4,7-10H,5-6,22H2,(H2,23,25)(H,24,26).
What are the key properties of 6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 348.38 g/mol, XLogP of 3.01, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-(4-amino-2-fluorophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 134455181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).