1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one

C18H18FN3O4 — CID 133459346

IUPAC1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one
SMILESCCN1C(=O)CCc2cc(Nc3cc(OC)cc(F)c3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H18FN3O4/c1-3-21-16-6-5-12(8-11(16)4-7-17(21)23)20-15-10-13(26-2)9-14(19)18(15)22(24)25/h5-6,8-10,20H,3-4,7H2,1-2H3
InChIKeyIAMWDFFVCMBTNS-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.79
Rot. Bonds5

About 1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one

1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one (PubChem CID 133459346) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is 1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one
PubChem CID133459346
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one
SMILESCCN1C(=O)CCc2cc(Nc3cc(OC)cc(F)c3[N+](=O)[O-])ccc21
InChIInChI=1S/C18H18FN3O4/c1-3-21-16-6-5-12(8-11(16)4-7-17(21)23)20-15-10-13(26-2)9-14(19)18(15)22(24)25/h5-6,8-10,20H,3-4,7H2,1-2H3
InChIKeyIAMWDFFVCMBTNS-UHFFFAOYSA-N
XLogP3.79
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.79
H-Bond Donors ≤ 51
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 1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one?
The IUPAC name of 1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one (CID 133459346) is 1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one?
The canonical SMILES for 1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one is CCN1C(=O)CCc2cc(Nc3cc(OC)cc(F)c3[N+](=O)[O-])ccc21.
What is the InChIKey of 1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one?
The InChIKey is IAMWDFFVCMBTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-3-21-16-6-5-12(8-11(16)4-7-17(21)23)20-15-10-13(26-2)9-14(19)18(15)22(24)25/h5-6,8-10,20H,3-4,7H2,1-2H3.
What are the key properties of 1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one?
1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one has a molecular weight of 359.36 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-6-(3-fluoro-5-methoxy-2-nitroanilino)-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 133459346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).