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-quinoxalin-2-yloxyethanone

C36H37FN4O4 — CID 70694011

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-quinoxalin-2-yloxyethanone
SMILESC[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)COc1cnc2ccccc2n1
InChIInChI=1S/C36H37FN4O4/c1-34-16-21-18-39-41(24-10-8-23(37)9-11-24)29(21)15-22(34)7-12-25-26-13-14-36(44,35(26,2)17-30(42)33(25)34)31(43)20-45-32-19-38-27-5-3-4-6-28(27)40-32/h3-6,8-11,15,18-19,25-26,30,33,42,44H,7,12-14,16-17,20H2,1-2H3/t25-,26-,30-,33+,34-,35-,36-/m0/s1
InChIKeyUTMMTBZSWLINCQ-ZSXXSPPVSA-N
MW608.71 g/mol
LogP5.49
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-quinoxalin-2-yloxyethanone

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-quinoxalin-2-yloxyethanone (PubChem CID 70694011) has the molecular formula C36H37FN4O4 and a molecular weight of 608.71 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-quinoxalin-2-yloxyethanone.

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-quinoxalin-2-yloxyethanone
PubChem CID70694011
Molecular FormulaC36H37FN4O4
Molecular Weight608.71 g/mol
Exact Mass608.28
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-quinoxalin-2-yloxyethanone
SMILESC[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)COc1cnc2ccccc2n1
InChIInChI=1S/C36H37FN4O4/c1-34-16-21-18-39-41(24-10-8-23(37)9-11-24)29(21)15-22(34)7-12-25-26-13-14-36(44,35(26,2)17-30(42)33(25)34)31(43)20-45-32-19-38-27-5-3-4-6-28(27)40-32/h3-6,8-11,15,18-19,25-26,30,33,42,44H,7,12-14,16-17,20H2,1-2H3/t25-,26-,30-,33+,34-,35-,36-/m0/s1
InChIKeyUTMMTBZSWLINCQ-ZSXXSPPVSA-N
XLogP5.49
TPSA110.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 55.49
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-quinoxalin-2-yloxyethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-quinoxalin-2-yloxyethanone?
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-quinoxalin-2-yloxyethanone (CID 70694011) 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-quinoxalin-2-yloxyethanone.
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-quinoxalin-2-yloxyethanone?
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-quinoxalin-2-yloxyethanone 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)COc1cnc2ccccc2n1.
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-quinoxalin-2-yloxyethanone?
The InChIKey is UTMMTBZSWLINCQ-ZSXXSPPVSA-N. The full InChI is InChI=1S/C36H37FN4O4/c1-34-16-21-18-39-41(24-10-8-23(37)9-11-24)29(21)15-22(34)7-12-25-26-13-14-36(44,35(26,2)17-30(42)33(25)34)31(43)20-45-32-19-38-27-5-3-4-6-28(27)40-32/h3-6,8-11,15,18-19,25-26,30,33,42,44H,7,12-14,16-17,20H2,1-2H3/t25-,26-,30-,33+,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-quinoxalin-2-yloxyethanone?
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-quinoxalin-2-yloxyethanone has a molecular weight of 608.71 g/mol, XLogP of 5.49, 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-quinoxalin-2-yloxyethanone is sourced from PubChem (CID 70694011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).