3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal

C24H27FN2O2 — CID 89075780

IUPAC3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal
SMILESCC(=O)C[C@@]1(CCC=O)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C24H27FN2O2/c1-17(29)14-24(11-4-12-28)10-3-5-19-13-22-18(15-23(19,24)2)16-26-27(22)21-8-6-20(25)7-9-21/h6-9,12-13,16H,3-5,10-11,14-15H2,1-2H3/t23-,24-/m0/s1
InChIKeyWNZBUWYZLGCOQR-ZEQRLZLVSA-N
MW394.49 g/mol
LogP5.09
Rot. Bonds6

About 3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal

3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal (PubChem CID 89075780) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal.

Molecular Properties

Compound Name3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal
PubChem CID89075780
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal
SMILESCC(=O)C[C@@]1(CCC=O)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C24H27FN2O2/c1-17(29)14-24(11-4-12-28)10-3-5-19-13-22-18(15-23(19,24)2)16-26-27(22)21-8-6-20(25)7-9-21/h6-9,12-13,16H,3-5,10-11,14-15H2,1-2H3/t23-,24-/m0/s1
InChIKeyWNZBUWYZLGCOQR-ZEQRLZLVSA-N
XLogP5.09
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane
CID 142937758
(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713755
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-prop-2-enyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]methanol
CID 67475182
(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(2-methylprop-2-enoxy)-5-prop-2-enyl-4,6,7,8-tetrahydrobenzo[f]indazole
CID 58713684
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
(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,6R)-1'-(4-fluorophenyl)-3,4'a-dimethylspiro[2,5-dihydropyran-6,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11233850
(S)-[(4aS,5R)-1-(4-fluorophenyl)-4a-methyl-5-(methylideneamino)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]-(4-fluorophenyl)methanol
CID 142819415
(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5'-sulfanylidenespiro[4,6,7,8-tetrahydrobenzo[f]indazole-5,4'-imidazolidine]-2'-one
CID 11199917
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

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal?
The IUPAC name of 3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal (CID 89075780) is 3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal.
What is the SMILES notation for 3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal?
The canonical SMILES for 3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal is CC(=O)C[C@@]1(CCC=O)CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of 3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal?
The InChIKey is WNZBUWYZLGCOQR-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H27FN2O2/c1-17(29)14-24(11-4-12-28)10-3-5-19-13-22-18(15-23(19,24)2)16-26-27(22)21-8-6-20(25)7-9-21/h6-9,12-13,16H,3-5,10-11,14-15H2,1-2H3/t23-,24-/m0/s1.
What are the key properties of 3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal?
3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal has a molecular weight of 394.49 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(2-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl]propanal is sourced from PubChem (CID 89075780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).