[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate

C29H32FN3O3 — CID 59612783

About [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate

[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate (PubChem CID 59612783) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate.

Molecular Properties

• Compound Name: [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate
• PubChem CID: 59612783
• Molecular Formula: C29H32FN3O3
• Molecular Weight: 489.59 g/mol
• Exact Mass: 489.24
• IUPAC Name: [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate
• SMILES: CCNC(=O)OCc1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
• InChI: InChI=1S/C29H32FN3O3/c1-3-31-27(34)36-19-21-7-5-4-6-20(21)12-14-29(35)15-13-23-16-26-22(17-28(23,29)2)18-32-33(26)25-10-8-24(30)9-11-25/h4-11,16,18,35H,3,12-15,17,19H2,1-2H3,(H,31,34)/t28-,29-/m0/s1
• InChIKey: PNRCSYUOWCEQCE-VMPREFPWSA-N
• XLogP: 5.36
• TPSA: 76.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.59
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate?

The IUPAC name of [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate (CID 59612783) is [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate.

What is the SMILES notation for [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate?

The canonical SMILES for [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate is CCNC(=O)OCc1ccccc1CC[C@]1(O)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.

What is the InChIKey of [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate?

The InChIKey is PNRCSYUOWCEQCE-VMPREFPWSA-N. The full InChI is InChI=1S/C29H32FN3O3/c1-3-31-27(34)36-19-21-7-5-4-6-20(21)12-14-29(35)15-13-23-16-26-22(17-28(23,29)2)18-32-33(26)25-10-8-24(30)9-11-25/h4-11,16,18,35H,3,12-15,17,19H2,1-2H3,(H,31,34)/t28-,29-/m0/s1.

What are the key properties of [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate?

[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate has a molecular weight of 489.59 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]phenyl]methyl N-ethylcarbamate is sourced from PubChem (CID 59612783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).