1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol

C30H33F3N2O2S — CID 143454319

IUPAC1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol
SMILESOC1(c2cccs2)CCN(C[C@H]2CC[C@@H]3[C@H](CO2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C30H33F3N2O2S/c31-30(32,33)21-8-11-26-24(17-21)25-19-37-22(9-10-23(25)28(34-26)20-5-2-1-3-6-20)18-35-14-12-29(36,13-15-35)27-7-4-16-38-27/h1-8,11,16-17,22-23,25,28,34,36H,9-10,12-15,18-19H2/t22-,23-,25+,28+/m1/s1
InChIKeyKZHYAQGSWXJHLN-HCVYWHBOSA-N
MW542.67 g/mol
LogP6.80
Rot. Bonds4

About 1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol

1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol (PubChem CID 143454319) has the molecular formula C30H33F3N2O2S and a molecular weight of 542.67 g/mol. Its IUPAC name is 1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol.

Molecular Properties

Compound Name1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol
PubChem CID143454319
Molecular FormulaC30H33F3N2O2S
Molecular Weight542.67 g/mol
Exact Mass542.22
IUPAC Name1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol
SMILESOC1(c2cccs2)CCN(C[C@H]2CC[C@@H]3[C@H](CO2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1
InChIInChI=1S/C30H33F3N2O2S/c31-30(32,33)21-8-11-26-24(17-21)25-19-37-22(9-10-23(25)28(34-26)20-5-2-1-3-6-20)18-35-14-12-29(36,13-15-35)27-7-4-16-38-27/h1-8,11,16-17,22-23,25,28,34,36H,9-10,12-15,18-19H2/t22-,23-,25+,28+/m1/s1
InChIKeyKZHYAQGSWXJHLN-HCVYWHBOSA-N
XLogP6.80
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.67
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol?
The IUPAC name of 1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol (CID 143454319) is 1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol.
What is the SMILES notation for 1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol?
The canonical SMILES for 1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol is OC1(c2cccs2)CCN(C[C@H]2CC[C@@H]3[C@H](CO2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)CC1.
What is the InChIKey of 1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol?
The InChIKey is KZHYAQGSWXJHLN-HCVYWHBOSA-N. The full InChI is InChI=1S/C30H33F3N2O2S/c31-30(32,33)21-8-11-26-24(17-21)25-19-37-22(9-10-23(25)28(34-26)20-5-2-1-3-6-20)18-35-14-12-29(36,13-15-35)27-7-4-16-38-27/h1-8,11,16-17,22-23,25,28,34,36H,9-10,12-15,18-19H2/t22-,23-,25+,28+/m1/s1.
What are the key properties of 1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol?
1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol has a molecular weight of 542.67 g/mol, XLogP of 6.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,5aR,6R,11bS)-6-phenyl-10-(trifluoromethyl)-1,3,4,5,5a,6,7,11b-octahydrooxepino[4,3-c]quinolin-3-yl]methyl]-4-thiophen-2-ylpiperidin-4-ol is sourced from PubChem (CID 143454319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).