(3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one

C21H18F3N3O — CID 170178205

IUPAC(3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
SMILESO=C1N/C(=N\CC2CC2)c2ccc(C(F)(F)F)nc2[C@@]12CCc1ccccc12
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-8-7-14-17(26-16)20(10-9-13-3-1-2-4-15(13)20)19(28)27-18(14)25-11-12-5-6-12/h1-4,7-8,12H,5-6,9-11H2,(H,25,27,28)/t20-/m0/s1
InChIKeyCSPVCAVDTXFDJN-FQEVSTJZSA-N
MW385.39 g/mol
LogP3.62
Rot. Bonds2

About (3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one

(3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one (PubChem CID 170178205) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is (3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one.

Molecular Properties

Compound Name(3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
PubChem CID170178205
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name(3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
SMILESO=C1N/C(=N\CC2CC2)c2ccc(C(F)(F)F)nc2[C@@]12CCc1ccccc12
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-8-7-14-17(26-16)20(10-9-13-3-1-2-4-15(13)20)19(28)27-18(14)25-11-12-5-6-12/h1-4,7-8,12H,5-6,9-11H2,(H,25,27,28)/t20-/m0/s1
InChIKeyCSPVCAVDTXFDJN-FQEVSTJZSA-N
XLogP3.62
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-5'-(2,2-difluoroethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
CID 170178209
5-methylimino-2-(trifluoromethyl)spiro[1,6-naphthyridine-8,5'-6,7-dihydrocyclopenta[b]pyridine]-7-one
CID 170178075
2'-ethoxy-5'-methyliminospiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one
CID 170178566
2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-5',7'-dione
CID 170178455
2-(trifluoromethyl)spiro[1,6-naphthyridine-8,3'-2H-1-benzofuran]-5,7-dione
CID 170178448
5'-sulfanylidene-2'-(2,2,2-trifluoroethylamino)spiro[1,2-dihydroindene-3,8'-pyrido[4,3-d]pyrimidine]-7'-one
CID 170178525
2-(trifluoromethyl)spiro[6,7-dihydro-1,6-naphthyridine-8,1'-cyclopropane]-5-one
CID 163371195
6'-(1,1-difluoroethyl)-1'-(2,2,2-trifluoroethylimino)spiro[6,7-dihydrocyclopenta[b]pyridine-5,4'-isoquinoline]-3'-one
CID 170178183
3-fluorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-one
CID 102434641
(3aS,9bR)-9b-hydroxy-3,3a,4,5-tetrahydro-2H-cyclopenta[a]naphthalen-1-one
CID 102092616
(3S,4S)-3-chlorospiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopentane]-1'-one
CID 102230867
(1R)-6'-cyclopropyl-1'-methylimino-3'-oxospiro[2,3-dihydroindene-1,4'-2,7-naphthyridine]-4-carbonitrile
CID 170178687

Frequently Asked Questions

What is the IUPAC name of (3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one?
The IUPAC name of (3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one (CID 170178205) is (3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one.
What is the SMILES notation for (3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one?
The canonical SMILES for (3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one is O=C1N/C(=N\CC2CC2)c2ccc(C(F)(F)F)nc2[C@@]12CCc1ccccc12.
What is the InChIKey of (3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one?
The InChIKey is CSPVCAVDTXFDJN-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)16-8-7-14-17(26-16)20(10-9-13-3-1-2-4-15(13)20)19(28)27-18(14)25-11-12-5-6-12/h1-4,7-8,12H,5-6,9-11H2,(H,25,27,28)/t20-/m0/s1.
What are the key properties of (3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one?
(3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one has a molecular weight of 385.39 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5'-(cyclopropylmethylimino)-2'-(trifluoromethyl)spiro[1,2-dihydroindene-3,8'-1,6-naphthyridine]-7'-one is sourced from PubChem (CID 170178205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).