1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol

C21H31FN2O2 — CID 138696265

IUPAC1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESOC(COC1CCCCC1)CN1[C@@H]2CC[C@H]1CN(c1ccc(F)cc1)C2
InChIInChI=1S/C21H31FN2O2/c22-16-6-8-17(9-7-16)23-12-18-10-11-19(13-23)24(18)14-20(25)15-26-21-4-2-1-3-5-21/h6-9,18-21,25H,1-5,10-15H2/t18-,19+,20?
InChIKeyUDFJUROWHGKVSZ-YOFSQIOKSA-N
MW362.49 g/mol
LogP3.19
Rot. Bonds6

About 1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol

1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol (PubChem CID 138696265) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol.

Molecular Properties

Compound Name1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol
PubChem CID138696265
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol
SMILESOC(COC1CCCCC1)CN1[C@@H]2CC[C@H]1CN(c1ccc(F)cc1)C2
InChIInChI=1S/C21H31FN2O2/c22-16-6-8-17(9-7-16)23-12-18-10-11-19(13-23)24(18)14-20(25)15-26-21-4-2-1-3-5-21/h6-9,18-21,25H,1-5,10-15H2/t18-,19+,20?
InChIKeyUDFJUROWHGKVSZ-YOFSQIOKSA-N
XLogP3.19
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The IUPAC name of 1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol (CID 138696265) is 1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol.
What is the SMILES notation for 1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The canonical SMILES for 1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol is OC(COC1CCCCC1)CN1[C@@H]2CC[C@H]1CN(c1ccc(F)cc1)C2.
What is the InChIKey of 1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol?
The InChIKey is UDFJUROWHGKVSZ-YOFSQIOKSA-N. The full InChI is InChI=1S/C21H31FN2O2/c22-16-6-8-17(9-7-16)23-12-18-10-11-19(13-23)24(18)14-20(25)15-26-21-4-2-1-3-5-21/h6-9,18-21,25H,1-5,10-15H2/t18-,19+,20?.
What are the key properties of 1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol?
1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol has a molecular weight of 362.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyloxy-3-[(1R,5S)-3-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-ol is sourced from PubChem (CID 138696265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).