(4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one

C41H42F2N4O6 — CID 158983097

IUPAC(4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one
SMILESCC1(O)CCC2(OCCO2)[C@@]2(C)Cc3cnn(-c4ccc(F)cc4)c3C=C12.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1C(=O)CCC21OCCO1
InChIInChI=1S/C21H23FN2O3.C20H19FN2O3/c1-19-12-14-13-23-24(16-5-3-15(22)4-6-16)17(14)11-18(19)20(2,25)7-8-21(19)26-9-10-27-21;1-19-11-13-12-22-23(15-4-2-14(21)3-5-15)17(13)10-16(19)18(24)6-7-20(19)25-8-9-26-20/h3-6,11,13,25H,7-10,12H2,1-2H3;2-5,10,12H,6-9,11H2,1H3/t19-,20?;19-/m00/s1
InChIKeyJPFZBKUNARFODG-FJCUYOQVSA-N
MW724.81 g/mol
LogP6.31
Rot. Bonds2

About (4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one

(4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one (PubChem CID 158983097) has the molecular formula C41H42F2N4O6 and a molecular weight of 724.81 g/mol. Its IUPAC name is (4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one.

Molecular Properties

Compound Name(4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one
PubChem CID158983097
Molecular FormulaC41H42F2N4O6
Molecular Weight724.81 g/mol
Exact Mass724.31
IUPAC Name(4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one
SMILESCC1(O)CCC2(OCCO2)[C@@]2(C)Cc3cnn(-c4ccc(F)cc4)c3C=C12.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1C(=O)CCC21OCCO1
InChIInChI=1S/C21H23FN2O3.C20H19FN2O3/c1-19-12-14-13-23-24(16-5-3-15(22)4-6-16)17(14)11-18(19)20(2,25)7-8-21(19)26-9-10-27-21;1-19-11-13-12-22-23(15-4-2-14(21)3-5-15)17(13)10-16(19)18(24)6-7-20(19)25-8-9-26-20/h3-6,11,13,25H,7-10,12H2,1-2H3;2-5,10,12H,6-9,11H2,1H3/t19-,20?;19-/m00/s1
InChIKeyJPFZBKUNARFODG-FJCUYOQVSA-N
XLogP6.31
TPSA109.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.81
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one with MolForge

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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
(4aS,5R)-5-ethynyl-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ol
CID 10267263
(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,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one
CID 11199917
(4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one
CID 58713685
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
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
(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
(4'aS,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11233850

Frequently Asked Questions

What is the IUPAC name of (4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one?
The IUPAC name of (4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one (CID 158983097) is (4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one.
What is the SMILES notation for (4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one?
The canonical SMILES for (4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one is CC1(O)CCC2(OCCO2)[C@@]2(C)Cc3cnn(-c4ccc(F)cc4)c3C=C12.C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1C(=O)CCC21OCCO1.
What is the InChIKey of (4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one?
The InChIKey is JPFZBKUNARFODG-FJCUYOQVSA-N. The full InChI is InChI=1S/C21H23FN2O3.C20H19FN2O3/c1-19-12-14-13-23-24(16-5-3-15(22)4-6-16)17(14)11-18(19)20(2,25)7-8-21(19)26-9-10-27-21;1-19-11-13-12-22-23(15-4-2-14(21)3-5-15)17(13)10-16(19)18(24)6-7-20(19)25-8-9-26-20/h3-6,11,13,25H,7-10,12H2,1-2H3;2-5,10,12H,6-9,11H2,1H3/t19-,20?;19-/m00/s1.
What are the key properties of (4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one?
(4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one has a molecular weight of 724.81 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS)-1'-(4-fluorophenyl)-4'a,8'-dimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-ol;(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-benzo[f]indazole]-8'-one is sourced from PubChem (CID 158983097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).