7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine

C21H21F4N3O — CID 72698087

IUPAC7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine
SMILESFc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1cccnc12
InChIInChI=1S/C21H21F4N3O/c22-17-5-1-3-15-18-16(4-2-9-26-18)20(27-19(15)17)29-13-14-6-10-28(11-7-14)12-8-21(23,24)25/h1-5,9,14H,6-8,10-13H2
InChIKeyRVXJKDQROPYYOF-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.97
Rot. Bonds5

About 7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine

7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine (PubChem CID 72698087) has the molecular formula C21H21F4N3O and a molecular weight of 407.41 g/mol. Its IUPAC name is 7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine.

Molecular Properties

Compound Name7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine
PubChem CID72698087
Molecular FormulaC21H21F4N3O
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC Name7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine
SMILESFc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1cccnc12
InChIInChI=1S/C21H21F4N3O/c22-17-5-1-3-15-18-16(4-2-9-26-18)20(27-19(15)17)29-13-14-6-10-28(11-7-14)12-8-21(23,24)25/h1-5,9,14H,6-8,10-13H2
InChIKeyRVXJKDQROPYYOF-UHFFFAOYSA-N
XLogP4.97
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.97
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 7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine?
The IUPAC name of 7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine (CID 72698087) is 7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine.
What is the SMILES notation for 7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine?
The canonical SMILES for 7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine is Fc1cccc2c1nc(OCC1CCN(CCC(F)(F)F)CC1)c1cccnc12.
What is the InChIKey of 7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine?
The InChIKey is RVXJKDQROPYYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O/c22-17-5-1-3-15-18-16(4-2-9-26-18)20(27-19(15)17)29-13-14-6-10-28(11-7-14)12-8-21(23,24)25/h1-5,9,14H,6-8,10-13H2.
What are the key properties of 7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine?
7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine has a molecular weight of 407.41 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-5-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methoxy]benzo[h][1,6]naphthyridine is sourced from PubChem (CID 72698087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).