[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate

C21H23FN2O2 — CID 142958371

IUPAC[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate
SMILESCCC(=O)O[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C21H23FN2O2/c1-3-20(25)26-19-6-4-5-15-11-18-14(12-21(15,19)2)13-23-24(18)17-9-7-16(22)8-10-17/h7-11,13,19H,3-6,12H2,1-2H3/t19-,21-/m0/s1
InChIKeyOZANPUCRBSFMHS-FPOVZHCZSA-N
MW354.43 g/mol
LogP4.46
Rot. Bonds3

About [(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate

[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate (PubChem CID 142958371) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is [(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate.

Molecular Properties

Compound Name[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate
PubChem CID142958371
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Name[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate
SMILESCCC(=O)O[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C21H23FN2O2/c1-3-20(25)26-19-6-4-5-15-11-18-14(12-21(15,19)2)13-23-24(18)17-9-7-16(22)8-10-17/h7-11,13,19H,3-6,12H2,1-2H3/t19-,21-/m0/s1
InChIKeyOZANPUCRBSFMHS-FPOVZHCZSA-N
XLogP4.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carbaldehyde
CID 142819397
(4aR,5S)-5-(azidomethyl)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole
CID 58980177
(3S)-3-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-3-hydroxypropanenitrile
CID 164619729
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
(4aS,5R)-1-(4-fluorophenyl)-N,N,4a-trimethyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-amine
CID 58622938
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
(4aR,5S)-N-benzyl-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxamide;(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole-5-carboxylic acid;phenylmethanamine
CID 160688348
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
(4aR,5S)-1-(4-fluorophenyl)-N-(2-hydroxyethyl)-4a-methyl-N-[(3,4,5-trifluorophenyl)methyl]-4,5,6,7-tetrahydrocyclopenta[f]indazole-5-carboxamide
CID 58093595
(4aR)-1-(4-fluorophenyl)-4a-methyl-4,6,7,8-tetrahydrobenzo[f]indazol-5-one
CID 58980267
(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5-pent-4-enyl-4,5,6,7-tetrahydrocyclopenta[f]indazole
CID 89326790

Frequently Asked Questions

What is the IUPAC name of [(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate?
The IUPAC name of [(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate (CID 142958371) is [(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate.
What is the SMILES notation for [(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate?
The canonical SMILES for [(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate is CCC(=O)O[C@H]1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of [(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate?
The InChIKey is OZANPUCRBSFMHS-FPOVZHCZSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-3-20(25)26-19-6-4-5-15-11-18-14(12-21(15,19)2)13-23-24(18)17-9-7-16(22)8-10-17/h7-11,13,19H,3-6,12H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of [(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate?
[(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate has a molecular weight of 354.43 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl] propanoate is sourced from PubChem (CID 142958371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).