[(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate

C30H37F3N2O2 — CID 135062008

IUPAC[(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC5=NN(c6ccc(C(F)(F)F)cc6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H37F3N2O2/c1-17-27-26(34-35(17)21-8-5-19(6-9-21)30(31,32)33)16-25-23-10-7-20-15-22(37-18(2)36)11-13-28(20,3)24(23)12-14-29(25,27)4/h5-9,17,22-25,27H,10-16H2,1-4H3/t17-,22-,23+,24-,25-,27-,28-,29-/m0/s1
InChIKeyQTIXMGPLOHARLX-PORDZSMTSA-N
MW514.63 g/mol
LogP7.39
Rot. Bonds2

About [(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate

[(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate (PubChem CID 135062008) has the molecular formula C30H37F3N2O2 and a molecular weight of 514.63 g/mol. Its IUPAC name is [(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate
PubChem CID135062008
Molecular FormulaC30H37F3N2O2
Molecular Weight514.63 g/mol
Exact Mass514.28
IUPAC Name[(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC5=NN(c6ccc(C(F)(F)F)cc6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1
InChIInChI=1S/C30H37F3N2O2/c1-17-27-26(34-35(17)21-8-5-19(6-9-21)30(31,32)33)16-25-23-10-7-20-15-22(37-18(2)36)11-13-28(20,3)24(23)12-14-29(25,27)4/h5-9,17,22-25,27H,10-16H2,1-4H3/t17-,22-,23+,24-,25-,27-,28-,29-/m0/s1
InChIKeyQTIXMGPLOHARLX-PORDZSMTSA-N
XLogP7.39
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate?
The IUPAC name of [(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate (CID 135062008) is [(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate.
What is the SMILES notation for [(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate?
The canonical SMILES for [(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC5=NN(c6ccc(C(F)(F)F)cc6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1.
What is the InChIKey of [(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate?
The InChIKey is QTIXMGPLOHARLX-PORDZSMTSA-N. The full InChI is InChI=1S/C30H37F3N2O2/c1-17-27-26(34-35(17)21-8-5-19(6-9-21)30(31,32)33)16-25-23-10-7-20-15-22(37-18(2)36)11-13-28(20,3)24(23)12-14-29(25,27)4/h5-9,17,22-25,27H,10-16H2,1-4H3/t17-,22-,23+,24-,25-,27-,28-,29-/m0/s1.
What are the key properties of [(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate?
[(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate has a molecular weight of 514.63 g/mol, XLogP of 7.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,7S,8S,9S,12S,13R,16S)-7,9,13-trimethyl-6-[4-(trifluoromethyl)phenyl]-5,6-diazapentacyclo[10.8.0.02,9.04,8.013,18]icosa-4,18-dien-16-yl] acetate is sourced from PubChem (CID 135062008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).