(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]

C21H23FN2O2 — CID 58713710

IUPAC(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
SMILESC[C@@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C
InChIInChI=1S/C21H23FN2O2/c1-13-14(2)26-21(25-13)9-8-16-10-19-15(11-20(16,21)3)12-23-24(19)18-6-4-17(22)5-7-18/h4-7,10,12-14H,8-9,11H2,1-3H3/t13-,14+,20-,21?/m0/s1
InChIKeySQWQGCCFUAYKKJ-ZJQVWSQJSA-N
MW354.43 g/mol
LogP4.27
Rot. Bonds1

About (4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]

(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] (PubChem CID 58713710) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is (4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole].

Molecular Properties

Compound Name(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
PubChem CID58713710
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
SMILESC[C@@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C
InChIInChI=1S/C21H23FN2O2/c1-13-14(2)26-21(25-13)9-8-16-10-19-15(11-20(16,21)3)12-23-24(19)18-6-4-17(22)5-7-18/h4-7,10,12-14H,8-9,11H2,1-3H3/t13-,14+,20-,21?/m0/s1
InChIKeySQWQGCCFUAYKKJ-ZJQVWSQJSA-N
XLogP4.27
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] with MolForge

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Related Compounds

4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 75019941
1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 75019977
(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
(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
(2S,4R,4'aS)-4-ethenyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 11302609
(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
(4aS,5R)-5-ethynyl-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 10267263
(4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
CID 142958485
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
(4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 142958426
4-ethyl-1'-(4-fluorophenyl)-4'a,5-dimethylspiro[1,3-dithiolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 142958392

Frequently Asked Questions

What is the IUPAC name of (4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The IUPAC name of (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) is (4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole].
What is the SMILES notation for (4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The canonical SMILES for (4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] is C[C@@H]1OC2(CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C.
What is the InChIKey of (4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The InChIKey is SQWQGCCFUAYKKJ-ZJQVWSQJSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-13-14(2)26-21(25-13)9-8-16-10-19-15(11-20(16,21)3)12-23-24(19)18-6-4-17(22)5-7-18/h4-7,10,12-14H,8-9,11H2,1-3H3/t13-,14+,20-,21?/m0/s1.
What are the key properties of (4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] has a molecular weight of 354.43 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] is sourced from PubChem (CID 58713710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).