(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one

C20H19FN4OS — CID 11199917

IUPAC(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@]21NC(=O)NC1=S
InChIInChI=1S/C20H19FN4OS/c1-19-10-12-11-22-25(15-6-4-14(21)5-7-15)16(12)9-13(19)3-2-8-20(19)17(27)23-18(26)24-20/h4-7,9,11H,2-3,8,10H2,1H3,(H2,23,24,26,27)/t19-,20+/m0/s1
InChIKeyUUTCMSXOSVVKNL-VQTJNVASSA-N
MW382.46 g/mol
LogP3.52
Rot. Bonds1

About (4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one

(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one (PubChem CID 11199917) has the molecular formula C20H19FN4OS and a molecular weight of 382.46 g/mol. Its IUPAC name is (4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one.

Molecular Properties

Compound Name(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one
PubChem CID11199917
Molecular FormulaC20H19FN4OS
Molecular Weight382.46 g/mol
Exact Mass382.13
IUPAC Name(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@]21NC(=O)NC1=S
InChIInChI=1S/C20H19FN4OS/c1-19-10-12-11-22-25(15-6-4-14(21)5-7-15)16(12)9-13(19)3-2-8-20(19)17(27)23-18(26)24-20/h4-7,9,11H,2-3,8,10H2,1H3,(H2,23,24,26,27)/t19-,20+/m0/s1
InChIKeyUUTCMSXOSVVKNL-VQTJNVASSA-N
XLogP3.52
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713755
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
(3aR,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 160972508
(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713719
1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 75019977
(4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11233850
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710
(4aS,5R)-5-ethynyl-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 10267263
(S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol
CID 142819415
3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal
CID 89075780

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one?
The IUPAC name of (4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one (CID 11199917) is (4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one.
What is the SMILES notation for (4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one?
The canonical SMILES for (4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@]21NC(=O)NC1=S.
What is the InChIKey of (4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one?
The InChIKey is UUTCMSXOSVVKNL-VQTJNVASSA-N. The full InChI is InChI=1S/C20H19FN4OS/c1-19-10-12-11-22-25(15-6-4-14(21)5-7-15)16(12)9-13(19)3-2-8-20(19)17(27)23-18(26)24-20/h4-7,9,11H,2-3,8,10H2,1H3,(H2,23,24,26,27)/t19-,20+/m0/s1.
What are the key properties of (4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one?
(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one has a molecular weight of 382.46 g/mol, XLogP of 3.52, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one is sourced from PubChem (CID 11199917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).