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

C23H27FN2O2 — CID 75019977

IUPAC1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESCC1CC(C)OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)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
InChIKeyPGEMGHSTYZNZBZ-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.05
Rot. Bonds1

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

1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 75019977) has the molecular formula C23H27FN2O2 and a molecular weight of 382.48 g/mol. Its IUPAC name is 1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

Compound Name1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
PubChem CID75019977
Molecular FormulaC23H27FN2O2
Molecular Weight382.48 g/mol
Exact Mass382.21
IUPAC Name1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESCC1CC(C)OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)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
InChIKeyPGEMGHSTYZNZBZ-UHFFFAOYSA-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

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Related Compounds

(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
(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
(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713755
4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 75019941
(4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713743
(4S,4'aS,5S)-1'-(4-fluorophenyl)-4,5-bis(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis(phenylmethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4S,5S)-1'-(4-fluorophenyl)-4,5-bis(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,5R)-1'-(4-fluorophenyl)-4,5-bis(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 159171094
(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-pyridin-4-ylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11337835
(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
(4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 142958426
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
(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 1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The IUPAC name of 1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 75019977) is 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 1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The canonical SMILES for 1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is CC1CC(C)OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)CC32C)O1.
What is the InChIKey of 1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The InChIKey is PGEMGHSTYZNZBZ-UHFFFAOYSA-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.
What are the key properties of 1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
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 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 75019977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).