6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one

C17H16FN3O3S — CID 52947390

IUPAC6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2nc(NCC3CCS(=O)(=O)C3)c3ccc(F)cc3c12
InChIInChI=1S/C17H16FN3O3S/c18-11-1-2-12-13(7-11)15-14(3-5-19-17(15)22)21-16(12)20-8-10-4-6-25(23,24)9-10/h1-3,5,7,10H,4,6,8-9H2,(H,19,22)(H,20,21)
InChIKeyYJQUADKQWWERLA-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.06
Rot. Bonds3

About 6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one

6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 52947390) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID52947390
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
SMILESO=c1[nH]ccc2nc(NCC3CCS(=O)(=O)C3)c3ccc(F)cc3c12
InChIInChI=1S/C17H16FN3O3S/c18-11-1-2-12-13(7-11)15-14(3-5-19-17(15)22)21-16(12)20-8-10-4-6-25(23,24)9-10/h1-3,5,7,10H,4,6,8-9H2,(H,19,22)(H,20,21)
InChIKeyYJQUADKQWWERLA-UHFFFAOYSA-N
XLogP2.06
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one (CID 52947390) is 6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one is O=c1[nH]ccc2nc(NCC3CCS(=O)(=O)C3)c3ccc(F)cc3c12.
What is the InChIKey of 6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is YJQUADKQWWERLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c18-11-1-2-12-13(7-11)15-14(3-5-19-17(15)22)21-16(12)20-8-10-4-6-25(23,24)9-10/h1-3,5,7,10H,4,6,8-9H2,(H,19,22)(H,20,21).
What are the key properties of 6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 361.40 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1,1-dioxothiolan-3-yl)methylamino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 52947390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).