9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

C17H15F4N3O — CID 52942701

IUPAC9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)[C@H](Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)C(F)(F)F
InChIInChI=1S/C17H15F4N3O/c1-8(2)14(17(19,20)21)24-15-10-4-3-9(18)7-11(10)13-12(23-15)5-6-22-16(13)25/h3-8,14H,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeySDYVZQPJOBQDEW-AWEZNQCLSA-N
MW353.32 g/mol
LogP4.21
Rot. Bonds3

About 9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one

9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 52942701) has the molecular formula C17H15F4N3O and a molecular weight of 353.32 g/mol. Its IUPAC name is 9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID52942701
Molecular FormulaC17H15F4N3O
Molecular Weight353.32 g/mol
Exact Mass353.12
IUPAC Name9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)[C@H](Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)C(F)(F)F
InChIInChI=1S/C17H15F4N3O/c1-8(2)14(17(19,20)21)24-15-10-4-3-9(18)7-11(10)13-12(23-15)5-6-22-16(13)25/h3-8,14H,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1
InChIKeySDYVZQPJOBQDEW-AWEZNQCLSA-N
XLogP4.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 52942701) is 9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is CC(C)[C@H](Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12)C(F)(F)F.
What is the InChIKey of 9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is SDYVZQPJOBQDEW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H15F4N3O/c1-8(2)14(17(19,20)21)24-15-10-4-3-9(18)7-11(10)13-12(23-15)5-6-22-16(13)25/h3-8,14H,1-2H3,(H,22,25)(H,23,24)/t14-/m0/s1.
What are the key properties of 9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 353.32 g/mol, XLogP of 4.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-6-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 52942701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).