1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone

C37H38FN3O3S — CID 70691968

About 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone

1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone (PubChem CID 70691968) has the molecular formula C37H38FN3O3S and a molecular weight of 623.79 g/mol. Its IUPAC name is 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone
• PubChem CID: 70691968
• Molecular Formula: C37H38FN3O3S
• Molecular Weight: 623.79 g/mol
• Exact Mass: 623.26
• IUPAC Name: 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone
• SMILES: C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nccc2ccccc12
• InChI: InChI=1S/C37H38FN3O3S/c1-35-18-23-20-40-41(26-10-8-25(38)9-11-26)30(23)17-24(35)7-12-28-29-13-15-37(44,36(29,2)19-31(42)33(28)35)32(43)21-45-34-27-6-4-3-5-22(27)14-16-39-34/h3-6,8-11,14,16-17,20,28-29,31,33,42,44H,7,12-13,15,18-19,21H2,1-2H3/t28-,29-,31-,33+,35-,36-,37-/m0/s1
• InChIKey: NBXOXGABCSYXKL-VFOGWNHCSA-N
• XLogP: 6.80
• TPSA: 88.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.79
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone?

The IUPAC name of 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone (CID 70691968) is 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone.

What is the SMILES notation for 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone?

The canonical SMILES for 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CSc1nccc2ccccc12.

What is the InChIKey of 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone?

The InChIKey is NBXOXGABCSYXKL-VFOGWNHCSA-N. The full InChI is InChI=1S/C37H38FN3O3S/c1-35-18-23-20-40-41(26-10-8-25(38)9-11-26)30(23)17-24(35)7-12-28-29-13-15-37(44,36(29,2)19-31(42)33(28)35)32(43)21-45-34-27-6-4-3-5-22(27)14-16-39-34/h3-6,8-11,14,16-17,20,28-29,31,33,42,44H,7,12-13,15,18-19,21H2,1-2H3/t28-,29-,31-,33+,35-,36-,37-/m0/s1.

What are the key properties of 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone?

1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone has a molecular weight of 623.79 g/mol, XLogP of 6.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,2R,13S,14S,17R,18S,20S)-7-(4-fluorophenyl)-17,20-dihydroxy-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-yl]-2-isoquinolin-1-ylsulfanylethanone is sourced from PubChem (CID 70691968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).