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

C19H14FN5O3 — CID 122597259

IUPAC6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ncc(-c2cc([N+](=O)[O-])cnc2F)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C19H14FN5O3/c20-17-15(7-13(9-23-17)25(27)28)12-6-16(18(21)24-8-12)10-1-2-14-11(5-10)3-4-22-19(14)26/h1-2,5-9H,3-4H2,(H2,21,24)(H,22,26)
InChIKeyDQAFQEGGRBEJNZ-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.73
Rot. Bonds3

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

6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 122597259) has the molecular formula C19H14FN5O3 and a molecular weight of 379.35 g/mol. Its IUPAC name is 6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID122597259
Molecular FormulaC19H14FN5O3
Molecular Weight379.35 g/mol
Exact Mass379.11
IUPAC Name6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESNc1ncc(-c2cc([N+](=O)[O-])cnc2F)cc1-c1ccc2c(c1)CCNC2=O
InChIInChI=1S/C19H14FN5O3/c20-17-15(7-13(9-23-17)25(27)28)12-6-16(18(21)24-8-12)10-1-2-14-11(5-10)3-4-22-19(14)26/h1-2,5-9H,3-4H2,(H2,21,24)(H,22,26)
InChIKeyDQAFQEGGRBEJNZ-UHFFFAOYSA-N
XLogP2.73
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 122597259) is 6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is Nc1ncc(-c2cc([N+](=O)[O-])cnc2F)cc1-c1ccc2c(c1)CCNC2=O.
What is the InChIKey of 6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is DQAFQEGGRBEJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN5O3/c20-17-15(7-13(9-23-17)25(27)28)12-6-16(18(21)24-8-12)10-1-2-14-11(5-10)3-4-22-19(14)26/h1-2,5-9H,3-4H2,(H2,21,24)(H,22,26).
What are the key properties of 6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 379.35 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-amino-5-(2-fluoro-5-nitro-3-pyridinyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 122597259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).