2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one

C21H20F3N3O2 — CID 162541195

IUPAC2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one
SMILESC/N=C1\NC(=O)CC2(CCCc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)N1
InChIInChI=1S/C21H20F3N3O2/c1-25-19-26-18(28)12-20(27-19)9-3-5-13-7-8-15(11-17(13)20)14-4-2-6-16(10-14)29-21(22,23)24/h2,4,6-8,10-11H,3,5,9,12H2,1H3,(H2,25,26,27,28)
InChIKeyZSASSTCIDJQPSR-UHFFFAOYSA-N
MW403.40 g/mol
LogP3.88
Rot. Bonds2

About 2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one

2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one (PubChem CID 162541195) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one.

Molecular Properties

Compound Name2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one
PubChem CID162541195
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one
SMILESC/N=C1\NC(=O)CC2(CCCc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)N1
InChIInChI=1S/C21H20F3N3O2/c1-25-19-26-18(28)12-20(27-19)9-3-5-13-7-8-15(11-17(13)20)14-4-2-6-16(10-14)29-21(22,23)24/h2,4,6-8,10-11H,3,5,9,12H2,1H3,(H2,25,26,27,28)
InChIKeyZSASSTCIDJQPSR-UHFFFAOYSA-N
XLogP3.88
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one?
The IUPAC name of 2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one (CID 162541195) is 2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one.
What is the SMILES notation for 2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one?
The canonical SMILES for 2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one is C/N=C1\NC(=O)CC2(CCCc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)N1.
What is the InChIKey of 2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one?
The InChIKey is ZSASSTCIDJQPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-25-19-26-18(28)12-20(27-19)9-3-5-13-7-8-15(11-17(13)20)14-4-2-6-16(10-14)29-21(22,23)24/h2,4,6-8,10-11H,3,5,9,12H2,1H3,(H2,25,26,27,28).
What are the key properties of 2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one?
2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one has a molecular weight of 403.40 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylimino-6'-[3-(trifluoromethoxy)phenyl]spiro[1,3-diazinane-6,4'-2,3-dihydro-1H-naphthalene]-4-one is sourced from PubChem (CID 162541195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).