(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone

C17H16FN3O4 — CID 99841528

IUPAC(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C)c3ccc(F)cc32)c1[N+](=O)[O-]
InChIInChI=1S/C17H16FN3O4/c1-19-8-9-20(14-10-11(18)6-7-13(14)19)17(22)12-4-3-5-15(25-2)16(12)21(23)24/h3-7,10H,8-9H2,1-2H3
InChIKeyZCIWOFGODAKJCG-UHFFFAOYSA-N
MW345.33 g/mol
LogP2.84
Rot. Bonds3

About (7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone

(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone (PubChem CID 99841528) has the molecular formula C17H16FN3O4 and a molecular weight of 345.33 g/mol. Its IUPAC name is (7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone.

Molecular Properties

Compound Name(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone
PubChem CID99841528
Molecular FormulaC17H16FN3O4
Molecular Weight345.33 g/mol
Exact Mass345.11
IUPAC Name(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone
SMILESCOc1cccc(C(=O)N2CCN(C)c3ccc(F)cc32)c1[N+](=O)[O-]
InChIInChI=1S/C17H16FN3O4/c1-19-8-9-20(14-10-11(18)6-7-13(14)19)17(22)12-4-3-5-15(25-2)16(12)21(23)24/h3-7,10H,8-9H2,1-2H3
InChIKeyZCIWOFGODAKJCG-UHFFFAOYSA-N
XLogP2.84
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone?
The IUPAC name of (7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone (CID 99841528) is (7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone.
What is the SMILES notation for (7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone?
The canonical SMILES for (7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone is COc1cccc(C(=O)N2CCN(C)c3ccc(F)cc32)c1[N+](=O)[O-].
What is the InChIKey of (7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone?
The InChIKey is ZCIWOFGODAKJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O4/c1-19-8-9-20(14-10-11(18)6-7-13(14)19)17(22)12-4-3-5-15(25-2)16(12)21(23)24/h3-7,10H,8-9H2,1-2H3.
What are the key properties of (7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone?
(7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone has a molecular weight of 345.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)-(3-methoxy-2-nitrophenyl)methanone is sourced from PubChem (CID 99841528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).