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

C17H19FN4O — CID 52946111

IUPAC6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)(CN)CNc1nc2cc[nH]c(=O)c2c2cc(F)ccc12
InChIInChI=1S/C17H19FN4O/c1-17(2,8-19)9-21-15-11-4-3-10(18)7-12(11)14-13(22-15)5-6-20-16(14)23/h3-7H,8-9,19H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyIPJLUAGVDVCCQR-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.61
Rot. Bonds4

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

6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 52946111) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID52946111
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCC(C)(CN)CNc1nc2cc[nH]c(=O)c2c2cc(F)ccc12
InChIInChI=1S/C17H19FN4O/c1-17(2,8-19)9-21-15-11-4-3-10(18)7-12(11)14-13(22-15)5-6-20-16(14)23/h3-7H,8-9,19H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyIPJLUAGVDVCCQR-UHFFFAOYSA-N
XLogP2.61
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one (CID 52946111) is 6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one is CC(C)(CN)CNc1nc2cc[nH]c(=O)c2c2cc(F)ccc12.
What is the InChIKey of 6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is IPJLUAGVDVCCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-17(2,8-19)9-21-15-11-4-3-10(18)7-12(11)14-13(22-15)5-6-20-16(14)23/h3-7H,8-9,19H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one?
6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 314.36 g/mol, XLogP of 2.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-amino-2,2-dimethylpropyl)amino]-9-fluoro-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 52946111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).