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

C21H17FN4O4 — CID 122588265

IUPAC6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C21H17FN4O4/c1-30-17-5-4-14(18(22)19(17)26(28)29)13-9-16(20(23)25-10-13)11-2-3-15-12(8-11)6-7-24-21(15)27/h2-5,8-10H,6-7H2,1H3,(H2,23,25)(H,24,27)
InChIKeyKTQGRTJFHBUZMD-UHFFFAOYSA-N
MW408.39 g/mol
LogP3.34
Rot. Bonds4

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

6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 122588265) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is 6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID122588265
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Name6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCOc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1[N+](=O)[O-]
InChIInChI=1S/C21H17FN4O4/c1-30-17-5-4-14(18(22)19(17)26(28)29)13-9-16(20(23)25-10-13)11-2-3-15-12(8-11)6-7-24-21(15)27/h2-5,8-10H,6-7H2,1H3,(H2,23,25)(H,24,27)
InChIKeyKTQGRTJFHBUZMD-UHFFFAOYSA-N
XLogP3.34
TPSA120.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 122588265) is 6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is COc1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1[N+](=O)[O-].
What is the InChIKey of 6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is KTQGRTJFHBUZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-30-17-5-4-14(18(22)19(17)26(28)29)13-9-16(20(23)25-10-13)11-2-3-15-12(8-11)6-7-24-21(15)27/h2-5,8-10H,6-7H2,1H3,(H2,23,25)(H,24,27).
What are the key properties of 6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?
6-[2-amino-5-(2-fluoro-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 408.39 g/mol, XLogP of 3.34, 4 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-4-methoxy-3-nitrophenyl)-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 122588265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).