6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one

C20H16F2N4O — CID 59375632

IUPAC6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCn1cc(-c2ccc3c(C4CC(F)(F)C4)nc4cc[nH]c(=O)c4c3c2)cn1
InChIInChI=1S/C20H16F2N4O/c1-26-10-13(9-24-26)11-2-3-14-15(6-11)17-16(4-5-23-19(17)27)25-18(14)12-7-20(21,22)8-12/h2-6,9-10,12H,7-8H2,1H3,(H,23,27)
InChIKeySWIODBKOHIMPKD-UHFFFAOYSA-N
MW366.37 g/mol
LogP3.99
Rot. Bonds2

About 6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one

6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one (PubChem CID 59375632) has the molecular formula C20H16F2N4O and a molecular weight of 366.37 g/mol. Its IUPAC name is 6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one.

Molecular Properties

Compound Name6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
PubChem CID59375632
Molecular FormulaC20H16F2N4O
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Name6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one
SMILESCn1cc(-c2ccc3c(C4CC(F)(F)C4)nc4cc[nH]c(=O)c4c3c2)cn1
InChIInChI=1S/C20H16F2N4O/c1-26-10-13(9-24-26)11-2-3-14-15(6-11)17-16(4-5-23-19(17)27)25-18(14)12-7-20(21,22)8-12/h2-6,9-10,12H,7-8H2,1H3,(H,23,27)
InChIKeySWIODBKOHIMPKD-UHFFFAOYSA-N
XLogP3.99
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
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-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The IUPAC name of 6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one (CID 59375632) is 6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one.
What is the SMILES notation for 6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The canonical SMILES for 6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one is Cn1cc(-c2ccc3c(C4CC(F)(F)C4)nc4cc[nH]c(=O)c4c3c2)cn1.
What is the InChIKey of 6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
The InChIKey is SWIODBKOHIMPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O/c1-26-10-13(9-24-26)11-2-3-14-15(6-11)17-16(4-5-23-19(17)27)25-18(14)12-7-20(21,22)8-12/h2-6,9-10,12H,7-8H2,1H3,(H,23,27).
What are the key properties of 6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one?
6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one has a molecular weight of 366.37 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluorocyclobutyl)-9-(1-methylpyrazol-4-yl)-2H-benzo[c][1,6]naphthyridin-1-one is sourced from PubChem (CID 59375632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).