(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate

C58H62F4N4O4 — CID 160814098

About (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate (PubChem CID 160814098) has the molecular formula C58H62F4N4O4 and a molecular weight of 955.15 g/mol. Its IUPAC name is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate.

Molecular Properties

• Compound Name: (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate
• PubChem CID: 160814098
• Molecular Formula: C58H62F4N4O4
• Molecular Weight: 955.15 g/mol
• Exact Mass: 954.47
• IUPAC Name: (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate
• SMILES: C=Cc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F.CCOC(C)=O.CCc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
• InChI: InChI=1S/C27H28F2N2O.C27H26F2N2O.C4H8O2/c2*1-3-17-13-18(7-12-24(17)29)26(32)23-6-4-5-20-14-25-19(15-27(20,23)2)16-30-31(25)22-10-8-21(28)9-11-22;1-3-6-4(2)5/h7-14,16,23,26,32H,3-6,15H2,1-2H3;3,7-14,16,23,26,32H,1,4-6,15H2,2H3;3H2,1-2H3/t2*23-,26+,27+;/m11./s1
• InChIKey: SERIYRAJIJUAEV-XJFZCCCGSA-N
• XLogP: 13.03
• TPSA: 102.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.15
LogP ≤ 5	13.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate?

The IUPAC name of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate (CID 160814098) is (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate.

What is the SMILES notation for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate?

The canonical SMILES for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate is C=Cc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F.CCOC(C)=O.CCc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F.

What is the InChIKey of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate?

The InChIKey is SERIYRAJIJUAEV-XJFZCCCGSA-N. The full InChI is InChI=1S/C27H28F2N2O.C27H26F2N2O.C4H8O2/c2*1-3-17-13-18(7-12-24(17)29)26(32)23-6-4-5-20-14-25-19(15-27(20,23)2)16-30-31(25)22-10-8-21(28)9-11-22;1-3-6-4(2)5/h7-14,16,23,26,32H,3-6,15H2,1-2H3;3,7-14,16,23,26,32H,1,4-6,15H2,2H3;3H2,1-2H3/t2*23-,26+,27+;/m11./s1.

What are the key properties of (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate?

(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate has a molecular weight of 955.15 g/mol, XLogP of 13.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethenyl-4-fluorophenyl)methanol;(R)-[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]-(3-ethyl-4-fluorophenyl)methanol;ethyl acetate is sourced from PubChem (CID 160814098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).