(1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol

C20H27FN5O+ — CID 7226903

IUPAC(1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)[NH+]2Cc1nnnn1C1CCCC1
InChIInChI=1S/C20H26FN5O/c21-15-7-5-14(6-8-15)20(27)11-17-9-10-18(12-20)25(17)13-19-22-23-24-26(19)16-3-1-2-4-16/h5-8,16-18,27H,1-4,9-13H2/p+1/t17-,18+,20?
InChIKeyAKNRRJRROLTKDX-UFRUDQCGSA-O
MW372.47 g/mol
LogP1.52
Rot. Bonds4

About (1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol

(1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol (PubChem CID 7226903) has the molecular formula C20H27FN5O+ and a molecular weight of 372.47 g/mol. Its IUPAC name is (1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name(1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol
PubChem CID7226903
Molecular FormulaC20H27FN5O+
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name(1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol
SMILESOC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)[NH+]2Cc1nnnn1C1CCCC1
InChIInChI=1S/C20H26FN5O/c21-15-7-5-14(6-8-15)20(27)11-17-9-10-18(12-20)25(17)13-19-22-23-24-26(19)16-3-1-2-4-16/h5-8,16-18,27H,1-4,9-13H2/p+1/t17-,18+,20?
InChIKeyAKNRRJRROLTKDX-UFRUDQCGSA-O
XLogP1.52
TPSA68.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol?
The IUPAC name of (1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol (CID 7226903) is (1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for (1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for (1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol is OC1(c2ccc(F)cc2)C[C@H]2CC[C@@H](C1)[NH+]2Cc1nnnn1C1CCCC1.
What is the InChIKey of (1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol?
The InChIKey is AKNRRJRROLTKDX-UFRUDQCGSA-O. The full InChI is InChI=1S/C20H26FN5O/c21-15-7-5-14(6-8-15)20(27)11-17-9-10-18(12-20)25(17)13-19-22-23-24-26(19)16-3-1-2-4-16/h5-8,16-18,27H,1-4,9-13H2/p+1/t17-,18+,20?.
What are the key properties of (1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol?
(1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol has a molecular weight of 372.47 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8-[(1-cyclopentyltetrazol-5-yl)methyl]-3-(4-fluorophenyl)-8-azoniabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 7226903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).