[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate

C30H37F3N2O3 — CID 171350131

IUPAC[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIInChI=1S/C30H37F3N2O3/c1-17(36)35-25(18-7-5-4-6-8-18)22-16-24-21-10-9-19-15-20(38-27(37)30(31,32)33)11-13-28(19,2)23(21)12-14-29(24,3)26(22)34-35/h4-8,19-25H,9-16H2,1-3H3/t19-,20-,21+,22+,23-,24-,25+,28-,29-/m0/s1
InChIKeyLFYHXQFDPXVULS-OUKVFGAQSA-N
MW530.63 g/mol
LogP6.69
Rot. Bonds2

About [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate

[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate (PubChem CID 171350131) has the molecular formula C30H37F3N2O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
PubChem CID171350131
Molecular FormulaC30H37F3N2O3
Molecular Weight530.63 g/mol
Exact Mass530.28
IUPAC Name[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate
SMILESCC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1
InChIInChI=1S/C30H37F3N2O3/c1-17(36)35-25(18-7-5-4-6-8-18)22-16-24-21-10-9-19-15-20(38-27(37)30(31,32)33)11-13-28(19,2)23(21)12-14-29(24,3)26(22)34-35/h4-8,19-25H,9-16H2,1-3H3/t19-,20-,21+,22+,23-,24-,25+,28-,29-/m0/s1
InChIKeyLFYHXQFDPXVULS-OUKVFGAQSA-N
XLogP6.69
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate (CID 171350131) is [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate is CC(=O)N1N=C2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](OC(=O)C(F)(F)F)CC[C@]5(C)[C@H]4CC[C@]23C)[C@H]1c1ccccc1.
What is the InChIKey of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?
The InChIKey is LFYHXQFDPXVULS-OUKVFGAQSA-N. The full InChI is InChI=1S/C30H37F3N2O3/c1-17(36)35-25(18-7-5-4-6-8-18)22-16-24-21-10-9-19-15-20(38-27(37)30(31,32)33)11-13-28(19,2)23(21)12-14-29(24,3)26(22)34-35/h4-8,19-25H,9-16H2,1-3H3/t19-,20-,21+,22+,23-,24-,25+,28-,29-/m0/s1.
What are the key properties of [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate?
[(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate has a molecular weight of 530.63 g/mol, XLogP of 6.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S,9S,12S,13S,16S,18S)-6-acetyl-9,13-dimethyl-5-phenyl-6,7-diazapentacyclo[10.8.0.02,9.04,8.013,18]icos-7-en-16-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 171350131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).