1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol

C23H29FN2O — CID 70818654

About 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol

1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol (PubChem CID 70818654) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol.

Molecular Properties

• Compound Name: 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol
• PubChem CID: 70818654
• Molecular Formula: C23H29FN2O
• Molecular Weight: 368.50 g/mol
• Exact Mass: 368.23
• IUPAC Name: 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol
• SMILES: CC(C)C(O)C[C@]1(C)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
• InChI: InChI=1S/C23H29FN2O/c1-15(2)21(27)13-22(3)10-9-17-11-20-16(12-23(17,22)4)14-25-26(20)19-7-5-18(24)6-8-19/h5-8,11,14-15,21,27H,9-10,12-13H2,1-4H3/t21?,22-,23-/m0/s1
• InChIKey: HSEQFSUHVYXUBD-KXNJDZORSA-N
• XLogP: 5.16
• TPSA: 38.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol?

The IUPAC name of 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol (CID 70818654) is 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol.

What is the SMILES notation for 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol?

The canonical SMILES for 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol is CC(C)C(O)C[C@]1(C)CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.

What is the InChIKey of 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol?

The InChIKey is HSEQFSUHVYXUBD-KXNJDZORSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-15(2)21(27)13-22(3)10-9-17-11-20-16(12-23(17,22)4)14-25-26(20)19-7-5-18(24)6-8-19/h5-8,11,14-15,21,27H,9-10,12-13H2,1-4H3/t21?,22-,23-/m0/s1.

What are the key properties of 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol?

1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol has a molecular weight of 368.50 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4aR,5S)-1-(4-fluorophenyl)-4a,5-dimethyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 70818654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).