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-(1-methylbenzimidazol-2-yl)oxyethanone

C36H39FN4O4 — CID 70691941

IUPAC1-[(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-(1-methylbenzimidazol-2-yl)oxyethanone
SMILESCn1c(OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C36H39FN4O4/c1-34-17-21-19-38-41(24-11-9-23(37)10-12-24)29(21)16-22(34)8-13-25-26-14-15-36(44,35(26,2)18-30(42)32(25)34)31(43)20-45-33-39-27-6-4-5-7-28(27)40(33)3/h4-7,9-12,16,19,25-26,30,32,42,44H,8,13-15,17-18,20H2,1-3H3/t25-,26-,30-,32+,34-,35-,36-/m0/s1
InChIKeyHFZJSXYMSSCKGC-BVNXUOMESA-N
MW610.73 g/mol
LogP5.43
Rot. Bonds5

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-(1-methylbenzimidazol-2-yl)oxyethanone

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-(1-methylbenzimidazol-2-yl)oxyethanone (PubChem CID 70691941) has the molecular formula C36H39FN4O4 and a molecular weight of 610.73 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-(1-methylbenzimidazol-2-yl)oxyethanone.

Molecular Properties

Compound Name1-[(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-(1-methylbenzimidazol-2-yl)oxyethanone
PubChem CID70691941
Molecular FormulaC36H39FN4O4
Molecular Weight610.73 g/mol
Exact Mass610.30
IUPAC Name1-[(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-(1-methylbenzimidazol-2-yl)oxyethanone
SMILESCn1c(OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21
InChIInChI=1S/C36H39FN4O4/c1-34-17-21-19-38-41(24-11-9-23(37)10-12-24)29(21)16-22(34)8-13-25-26-14-15-36(44,35(26,2)18-30(42)32(25)34)31(43)20-45-33-39-27-6-4-5-7-28(27)40(33)3/h4-7,9-12,16,19,25-26,30,32,42,44H,8,13-15,17-18,20H2,1-3H3/t25-,26-,30-,32+,34-,35-,36-/m0/s1
InChIKeyHFZJSXYMSSCKGC-BVNXUOMESA-N
XLogP5.43
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-(1-methylbenzimidazol-2-yl)oxyethanone with MolForge

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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-(1-methylbenzimidazol-2-yl)oxyethanone?
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-(1-methylbenzimidazol-2-yl)oxyethanone (CID 70691941) 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-(1-methylbenzimidazol-2-yl)oxyethanone.
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-(1-methylbenzimidazol-2-yl)oxyethanone?
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-(1-methylbenzimidazol-2-yl)oxyethanone is Cn1c(OCC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=Cc6c(cnn6-c6ccc(F)cc6)C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)nc2ccccc21.
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-(1-methylbenzimidazol-2-yl)oxyethanone?
The InChIKey is HFZJSXYMSSCKGC-BVNXUOMESA-N. The full InChI is InChI=1S/C36H39FN4O4/c1-34-17-21-19-38-41(24-11-9-23(37)10-12-24)29(21)16-22(34)8-13-25-26-14-15-36(44,35(26,2)18-30(42)32(25)34)31(43)20-45-33-39-27-6-4-5-7-28(27)40(33)3/h4-7,9-12,16,19,25-26,30,32,42,44H,8,13-15,17-18,20H2,1-3H3/t25-,26-,30-,32+,34-,35-,36-/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-(1-methylbenzimidazol-2-yl)oxyethanone?
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-(1-methylbenzimidazol-2-yl)oxyethanone has a molecular weight of 610.73 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-methylbenzimidazol-2-yl)oxyethanone is sourced from PubChem (CID 70691941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).