(4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one

C18H15FN2O — CID 58713685

IUPAC(4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one
SMILESCC1=CC(=O)[C@@]2(C)Cc3cnn(-c4ccc(F)cc4)c3C=C12
InChIInChI=1S/C18H15FN2O/c1-11-7-17(22)18(2)9-12-10-20-21(16(12)8-15(11)18)14-5-3-13(19)4-6-14/h3-8,10H,9H2,1-2H3/t18-/m0/s1
InChIKeyQGFYXDMMJIQWIM-SFHVURJKSA-N
MW294.33 g/mol
LogP3.49
Rot. Bonds1

About (4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one

(4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one (PubChem CID 58713685) has the molecular formula C18H15FN2O and a molecular weight of 294.33 g/mol. Its IUPAC name is (4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one.

Molecular Properties

Compound Name(4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one
PubChem CID58713685
Molecular FormulaC18H15FN2O
Molecular Weight294.33 g/mol
Exact Mass294.12
IUPAC Name(4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one
SMILESCC1=CC(=O)[C@@]2(C)Cc3cnn(-c4ccc(F)cc4)c3C=C12
InChIInChI=1S/C18H15FN2O/c1-11-7-17(22)18(2)9-12-10-20-21(16(12)8-15(11)18)14-5-3-13(19)4-6-14/h3-8,10H,9H2,1-2H3/t18-/m0/s1
InChIKeyQGFYXDMMJIQWIM-SFHVURJKSA-N
XLogP3.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
(4aS)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-g]isoquinoline
CID 143108757
1-(4-fluorophenyl)-2-[(5S)-1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]ethanol
CID 66919502
1-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-2-phenylethanone
CID 66919599
(5R)-5-fluoro-1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazole-5-carbaldehyde
CID 142819388
ethane;methyl (2E)-2-[1-(4-fluorophenyl)-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-ylidene]acetate
CID 142958318
1-(4-fluorophenyl)-5,6-dimethyl-5-(2-phenylethenyl)-4H-indazole
CID 66919534
(4aR)-1-(4-fluorophenyl)-4a-methylspiro[6,7-dihydro-4H-cyclopenta[f]indazole-5,1'-cyclopentane]
CID 58713709
2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-(3-methylthiophen-2-yl)ethanol
CID 66919344
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
2-[1-(4-fluorophenyl)-5,6-dimethyl-4H-indazol-5-yl]-1-(2-methoxyphenyl)ethanol
CID 66919428
(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

Frequently Asked Questions

What is the IUPAC name of (4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one?
The IUPAC name of (4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one (CID 58713685) is (4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one.
What is the SMILES notation for (4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one?
The canonical SMILES for (4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one is CC1=CC(=O)[C@@]2(C)Cc3cnn(-c4ccc(F)cc4)c3C=C12.
What is the InChIKey of (4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one?
The InChIKey is QGFYXDMMJIQWIM-SFHVURJKSA-N. The full InChI is InChI=1S/C18H15FN2O/c1-11-7-17(22)18(2)9-12-10-20-21(16(12)8-15(11)18)14-5-3-13(19)4-6-14/h3-8,10H,9H2,1-2H3/t18-/m0/s1.
What are the key properties of (4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one?
(4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one has a molecular weight of 294.33 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1-(4-fluorophenyl)-4a,7-dimethyl-4H-cyclopenta[f]indazol-5-one is sourced from PubChem (CID 58713685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).