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

C25H23FN2O2 — CID 11350176

IUPAC(2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]21OC[C@@H](c2ccccc2)O1
InChIInChI=1S/C25H23FN2O2/c1-24-14-18-15-27-28(21-9-7-20(26)8-10-21)22(18)13-19(24)11-12-25(24)29-16-23(30-25)17-5-3-2-4-6-17/h2-10,13,15,23H,11-12,14,16H2,1H3/t23-,24-,25-/m0/s1
InChIKeyXNIUAXSBXHRMHT-SDHOMARFSA-N
MW402.47 g/mol
LogP5.24
Rot. Bonds2

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

(2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] (PubChem CID 11350176) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is (2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole].

Molecular Properties

Compound Name(2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
PubChem CID11350176
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name(2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]21OC[C@@H](c2ccccc2)O1
InChIInChI=1S/C25H23FN2O2/c1-24-14-18-15-27-28(21-9-7-20(26)8-10-21)22(18)13-19(24)11-12-25(24)29-16-23(30-25)17-5-3-2-4-6-17/h2-10,13,15,23H,11-12,14,16H2,1H3/t23-,24-,25-/m0/s1
InChIKeyXNIUAXSBXHRMHT-SDHOMARFSA-N
XLogP5.24
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The IUPAC name of (2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] (CID 11350176) is (2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole].
What is the SMILES notation for (2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The canonical SMILES for (2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]21OC[C@@H](c2ccccc2)O1.
What is the InChIKey of (2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The InChIKey is XNIUAXSBXHRMHT-SDHOMARFSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-24-14-18-15-27-28(21-9-7-20(26)8-10-21)22(18)13-19(24)11-12-25(24)29-16-23(30-25)17-5-3-2-4-6-17/h2-10,13,15,23H,11-12,14,16H2,1H3/t23-,24-,25-/m0/s1.
What are the key properties of (2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
(2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] has a molecular weight of 402.47 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-phenylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] is sourced from PubChem (CID 11350176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).