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

C17H18FN3O — CID 59375444

IUPAC9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)[C@@H](C)Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12
InChIInChI=1S/C17H18FN3O/c1-9(2)10(3)20-16-12-5-4-11(18)8-13(12)15-14(21-16)6-7-19-17(15)22/h4-10H,1-3H3,(H,19,22)(H,20,21)/t10-/m1/s1
InChIKeyPKCJWSFDRJQONO-SNVBAGLBSA-N
MW299.35 g/mol
LogP3.67
Rot. Bonds3

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

9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375444) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is 9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375444
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)[C@@H](C)Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12
InChIInChI=1S/C17H18FN3O/c1-9(2)10(3)20-16-12-5-4-11(18)8-13(12)15-14(21-16)6-7-19-17(15)22/h4-10H,1-3H3,(H,19,22)(H,20,21)/t10-/m1/s1
InChIKeyPKCJWSFDRJQONO-SNVBAGLBSA-N
XLogP3.67
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.67
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-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375444) is 9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is CC(C)[C@@H](C)Nc1nc2cc[nH]c(=O)c2c2cc(F)ccc12.
What is the InChIKey of 9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is PKCJWSFDRJQONO-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-9(2)10(3)20-16-12-5-4-11(18)8-13(12)15-14(21-16)6-7-19-17(15)22/h4-10H,1-3H3,(H,19,22)(H,20,21)/t10-/m1/s1.
What are the key properties of 9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one?
9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 299.35 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-fluoro-6-[[(2R)-3-methylbutan-2-yl]amino]-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).