(3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one

C21H21F2N3O — CID 162584943

IUPAC(3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one
SMILESC/N=C1\NC(=O)C[C@]2(CCc3ccc(-c4cccc(C(C)(F)F)c4)cc32)N1
InChIInChI=1S/C21H21F2N3O/c1-20(22,23)16-5-3-4-14(10-16)15-7-6-13-8-9-21(17(13)11-15)12-18(27)25-19(24-2)26-21/h3-7,10-11H,8-9,12H2,1-2H3,(H2,24,25,26,27)/t21-/m0/s1
InChIKeyHABFLSPQPODVIV-NRFANRHFSA-N
MW369.42 g/mol
LogP3.70
Rot. Bonds2

About (3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one

(3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one (PubChem CID 162584943) has the molecular formula C21H21F2N3O and a molecular weight of 369.42 g/mol. Its IUPAC name is (3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one.

Molecular Properties

Compound Name(3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one
PubChem CID162584943
Molecular FormulaC21H21F2N3O
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one
SMILESC/N=C1\NC(=O)C[C@]2(CCc3ccc(-c4cccc(C(C)(F)F)c4)cc32)N1
InChIInChI=1S/C21H21F2N3O/c1-20(22,23)16-5-3-4-14(10-16)15-7-6-13-8-9-21(17(13)11-15)12-18(27)25-19(24-2)26-21/h3-7,10-11H,8-9,12H2,1-2H3,(H2,24,25,26,27)/t21-/m0/s1
InChIKeyHABFLSPQPODVIV-NRFANRHFSA-N
XLogP3.70
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one?
The IUPAC name of (3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one (CID 162584943) is (3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one.
What is the SMILES notation for (3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one?
The canonical SMILES for (3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one is C/N=C1\NC(=O)C[C@]2(CCc3ccc(-c4cccc(C(C)(F)F)c4)cc32)N1.
What is the InChIKey of (3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one?
The InChIKey is HABFLSPQPODVIV-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21F2N3O/c1-20(22,23)16-5-3-4-14(10-16)15-7-6-13-8-9-21(17(13)11-15)12-18(27)25-19(24-2)26-21/h3-7,10-11H,8-9,12H2,1-2H3,(H2,24,25,26,27)/t21-/m0/s1.
What are the key properties of (3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one?
(3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one has a molecular weight of 369.42 g/mol, XLogP of 3.70, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[3-(1,1-difluoroethyl)phenyl]-2'-methyliminospiro[1,2-dihydroindene-3,6'-1,3-diazinane]-4'-one is sourced from PubChem (CID 162584943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).