(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole

C22H25FN2 — CID 89326790

IUPAC(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
SMILESC=CCCC[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C22H25FN2/c1-3-4-5-6-17-7-8-18-13-21-16(14-22(17,18)2)15-24-25(21)20-11-9-19(23)10-12-20/h3,9-13,15,17H,1,4-8,14H2,2H3/t17-,22+/m0/s1
InChIKeyQMOKIANRQHLOBV-HTAPYJJXSA-N
MW336.45 g/mol
LogP5.72
Rot. Bonds5

About (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole

(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole (PubChem CID 89326790) has the molecular formula C22H25FN2 and a molecular weight of 336.45 g/mol. Its IUPAC name is (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole.

Molecular Properties

Compound Name(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
PubChem CID89326790
Molecular FormulaC22H25FN2
Molecular Weight336.45 g/mol
Exact Mass336.20
IUPAC Name(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
SMILESC=CCCC[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C22H25FN2/c1-3-4-5-6-17-7-8-18-13-21-16(14-22(17,18)2)15-24-25(21)20-11-9-19(23)10-12-20/h3,9-13,15,17H,1,4-8,14H2,2H3/t17-,22+/m0/s1
InChIKeyQMOKIANRQHLOBV-HTAPYJJXSA-N
XLogP5.72
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.45
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-(4-pyridin-2-ylbutyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 58242824
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
N-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl]pent-4-enamide
CID 58980174
(2S)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol;(2R)-1-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-3-(benzenesulfonyl)propan-2-ol
CID 158904247
ethane;1-(4-fluorophenyl)-4a-methyl-5-(2-phenylsulfanylprop-2-enyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819479
N-[[(4aR)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7,8,9-hexahydrocyclohepta[f]indazol-5-yl]methyl]pent-4-enamide;sulfane
CID 142819400
4a-methyl-1-(4-methylphenyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 142819418
(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 58980177
ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
2-[4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819633
(1R)-2-[(5R)-4a-methyl-1-(4-methylphenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-1-(4-fluorophenyl)ethanol
CID 142819570
N-[2-[(4aR,5R)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]-1-(4-chlorophenyl)ethyl]acetamide
CID 70825266

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The IUPAC name of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole (CID 89326790) is (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole.
What is the SMILES notation for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The canonical SMILES for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole is C=CCCC[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole?
The InChIKey is QMOKIANRQHLOBV-HTAPYJJXSA-N. The full InChI is InChI=1S/C22H25FN2/c1-3-4-5-6-17-7-8-18-13-21-16(14-22(17,18)2)15-24-25(21)20-11-9-19(23)10-12-20/h3,9-13,15,17H,1,4-8,14H2,2H3/t17-,22+/m0/s1.
What are the key properties of (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole?
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole has a molecular weight of 336.45 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole is sourced from PubChem (CID 89326790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).