(11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione

C27H27FN2O4 — CID 10004534

IUPAC(11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione
SMILESCC1(C)OC(=O)C2(CCC=C3C2CCC2=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]23C)C(=O)O1
InChIInChI=1S/C27H27FN2O4/c1-25(2)33-23(31)27(24(32)34-25)12-4-5-20-21(27)11-6-17-13-22-16(14-26(17,20)3)15-29-30(22)19-9-7-18(28)8-10-19/h5,7-10,13,15,21H,4,6,11-12,14H2,1-3H3/t21?,26-/m0/s1
InChIKeyYYZDPICFHGASBR-UQTORGHUSA-N
MW462.52 g/mol
LogP4.91
Rot. Bonds1

About (11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione

(11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione (PubChem CID 10004534) has the molecular formula C27H27FN2O4 and a molecular weight of 462.52 g/mol. Its IUPAC name is (11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione.

Molecular Properties

Compound Name(11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione
PubChem CID10004534
Molecular FormulaC27H27FN2O4
Molecular Weight462.52 g/mol
Exact Mass462.20
IUPAC Name(11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione
SMILESCC1(C)OC(=O)C2(CCC=C3C2CCC2=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]23C)C(=O)O1
InChIInChI=1S/C27H27FN2O4/c1-25(2)33-23(31)27(24(32)34-25)12-4-5-20-21(27)11-6-17-13-22-16(14-26(17,20)3)15-29-30(22)19-9-7-18(28)8-10-19/h5,7-10,13,15,21H,4,6,11-12,14H2,1-3H3/t21?,26-/m0/s1
InChIKeyYYZDPICFHGASBR-UQTORGHUSA-N
XLogP4.91
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione with MolForge

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Related Compounds

(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
(3R,4R,4aR,11aS)-8-(4-fluorophenyl)-4,11a-dimethyl-3-(trifluoromethyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazole
CID 90966506
1-[8-(4-fluorophenyl)-11a-methyl-4-(2-oxopentyl)-3,4,4a,5,6,11-hexahydro-2H-naphtho[1,2-f]indazol-3-yl]pentan-2-one
CID 20525191
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
(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
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
1-(4-fluorophenyl)-6-(methylamino)-5,6,7,8-tetrahydro-4H-benzo[f]indazole-4a-carbaldehyde;methoxymethane
CID 142455998
(4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one
CID 58713685
4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 75019941
(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
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709

Frequently Asked Questions

What is the IUPAC name of (11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione?
The IUPAC name of (11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione (CID 10004534) is (11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione.
What is the SMILES notation for (11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione?
The canonical SMILES for (11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione is CC1(C)OC(=O)C2(CCC=C3C2CCC2=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]23C)C(=O)O1.
What is the InChIKey of (11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione?
The InChIKey is YYZDPICFHGASBR-UQTORGHUSA-N. The full InChI is InChI=1S/C27H27FN2O4/c1-25(2)33-23(31)27(24(32)34-25)12-4-5-20-21(27)11-6-17-13-22-16(14-26(17,20)3)15-29-30(22)19-9-7-18(28)8-10-19/h5,7-10,13,15,21H,4,6,11-12,14H2,1-3H3/t21?,26-/m0/s1.
What are the key properties of (11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione?
(11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione has a molecular weight of 462.52 g/mol, XLogP of 4.91, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11'aS)-8'-(4-fluorophenyl)-2,2,11'a-trimethylspiro[1,3-dioxane-5,4'-2,3,4a,5,6,11-hexahydronaphtho[1,2-f]indazole]-4,6-dione is sourced from PubChem (CID 10004534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).