(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

C23H27FN2O2 — CID 58713719

IUPAC(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC[C@H]1C[C@H](C)OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIInChI=1S/C23H27FN2O2/c1-15-11-16(2)28-23(27-15)10-4-5-18-12-21-17(13-22(18,23)3)14-25-26(21)20-8-6-19(24)7-9-20/h6-9,12,14-16H,4-5,10-11,13H2,1-3H3/t15-,16-,22-/m0/s1
InChIKeyPGEMGHSTYZNZBZ-WCJKSRRJSA-N
MW382.48 g/mol
LogP5.05
Rot. Bonds1

About (4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 58713719) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is (4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

Compound Name(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
PubChem CID58713719
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC[C@H]1C[C@H](C)OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1
InChIInChI=1S/C23H27FN2O2/c1-15-11-16(2)28-23(27-15)10-4-5-18-12-21-17(13-22(18,23)3)14-25-26(21)20-8-6-19(24)7-9-20/h6-9,12,14-16H,4-5,10-11,13H2,1-3H3/t15-,16-,22-/m0/s1
InChIKeyPGEMGHSTYZNZBZ-WCJKSRRJSA-N
XLogP5.05
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The IUPAC name of (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) is (4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].
What is the SMILES notation for (4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The canonical SMILES for (4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is C[C@H]1C[C@H](C)OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O1.
What is the InChIKey of (4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The InChIKey is PGEMGHSTYZNZBZ-WCJKSRRJSA-N. The full InChI is InChI=1S/C23H27FN2O2/c1-15-11-16(2)28-23(27-15)10-4-5-18-12-21-17(13-22(18,23)3)14-25-26(21)20-8-6-19(24)7-9-20/h6-9,12,14-16H,4-5,10-11,13H2,1-3H3/t15-,16-,22-/m0/s1.
What are the key properties of (4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 382.48 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 58713719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).