(2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one

C21H22FN3O — CID 171618220

IUPAC(2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCN1CCN(c2ccc(/C=C3\CCc4ccc(F)cc4C3=O)nc2)CC1
InChIInChI=1S/C21H22FN3O/c1-24-8-10-25(11-9-24)19-7-6-18(23-14-19)12-16-3-2-15-4-5-17(22)13-20(15)21(16)26/h4-7,12-14H,2-3,8-11H2,1H3/b16-12+
InChIKeyDPFZIQBTHWKGHT-FOWTUZBSSA-N
MW351.43 g/mol
LogP3.18
Rot. Bonds2

About (2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one

(2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one (PubChem CID 171618220) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is (2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one
PubChem CID171618220
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name(2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one
SMILESCN1CCN(c2ccc(/C=C3\CCc4ccc(F)cc4C3=O)nc2)CC1
InChIInChI=1S/C21H22FN3O/c1-24-8-10-25(11-9-24)19-7-6-18(23-14-19)12-16-3-2-15-4-5-17(22)13-20(15)21(16)26/h4-7,12-14H,2-3,8-11H2,1H3/b16-12+
InChIKeyDPFZIQBTHWKGHT-FOWTUZBSSA-N
XLogP3.18
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one?
The IUPAC name of (2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one (CID 171618220) is (2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for (2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for (2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one is CN1CCN(c2ccc(/C=C3\CCc4ccc(F)cc4C3=O)nc2)CC1.
What is the InChIKey of (2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one?
The InChIKey is DPFZIQBTHWKGHT-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-24-8-10-25(11-9-24)19-7-6-18(23-14-19)12-16-3-2-15-4-5-17(22)13-20(15)21(16)26/h4-7,12-14H,2-3,8-11H2,1H3/b16-12+.
What are the key properties of (2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one?
(2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one has a molecular weight of 351.43 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-fluoro-2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methylidene]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 171618220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).