5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine

C20H20F3N3O — CID 72698086

IUPAC5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine
SMILESFc1cccc2c1nc(OCC1CCN(CC(F)F)CC1)c1cccnc12
InChIInChI=1S/C20H20F3N3O/c21-16-5-1-3-14-18-15(4-2-8-24-18)20(25-19(14)16)27-12-13-6-9-26(10-7-13)11-17(22)23/h1-5,8,13,17H,6-7,9-12H2
InChIKeyPFDBGGQICOJWFO-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.28
Rot. Bonds5

About 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine

5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine (PubChem CID 72698086) has the molecular formula C20H20F3N3O and a molecular weight of 375.39 g/mol. Its IUPAC name is 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine.

Molecular Properties

Compound Name5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine
PubChem CID72698086
Molecular FormulaC20H20F3N3O
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine
SMILESFc1cccc2c1nc(OCC1CCN(CC(F)F)CC1)c1cccnc12
InChIInChI=1S/C20H20F3N3O/c21-16-5-1-3-14-18-15(4-2-8-24-18)20(25-19(14)16)27-12-13-6-9-26(10-7-13)11-17(22)23/h1-5,8,13,17H,6-7,9-12H2
InChIKeyPFDBGGQICOJWFO-UHFFFAOYSA-N
XLogP4.28
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.28
H-Bond Donors ≤ 50
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 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine?
The IUPAC name of 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine (CID 72698086) is 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine.
What is the SMILES notation for 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine?
The canonical SMILES for 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine is Fc1cccc2c1nc(OCC1CCN(CC(F)F)CC1)c1cccnc12.
What is the InChIKey of 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine?
The InChIKey is PFDBGGQICOJWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O/c21-16-5-1-3-14-18-15(4-2-8-24-18)20(25-19(14)16)27-12-13-6-9-26(10-7-13)11-17(22)23/h1-5,8,13,17H,6-7,9-12H2.
What are the key properties of 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine?
5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine has a molecular weight of 375.39 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2,2-difluoroethyl)piperidin-4-yl]methoxy]-7-fluorobenzo[h][1,6]naphthyridine is sourced from PubChem (CID 72698086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).