2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

C23H24ClFN6O3 — CID 10345328

IUPAC2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESNc1nnnn1Cc1cc(Cl)ccc1OCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C23H24ClFN6O3/c24-15-1-8-21(14(9-15)12-30-23(26)27-28-29-30)33-13-22(32)31-17-4-5-18(31)11-20(10-17)34-19-6-2-16(25)3-7-19/h1-3,6-9,17-18,20H,4-5,10-13H2,(H2,26,27,29)/t17-,18+,20?
InChIKeyMAHIGCVQJQDCCC-UFRUDQCGSA-N
MW486.94 g/mol
LogP3.08
Rot. Bonds7

About 2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone

2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (PubChem CID 10345328) has the molecular formula C23H24ClFN6O3 and a molecular weight of 486.94 g/mol. Its IUPAC name is 2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.

Molecular Properties

Compound Name2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
PubChem CID10345328
Molecular FormulaC23H24ClFN6O3
Molecular Weight486.94 g/mol
Exact Mass486.16
IUPAC Name2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone
SMILESNc1nnnn1Cc1cc(Cl)ccc1OCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2
InChIInChI=1S/C23H24ClFN6O3/c24-15-1-8-21(14(9-15)12-30-23(26)27-28-29-30)33-13-22(32)31-17-4-5-18(31)11-20(10-17)34-19-6-2-16(25)3-7-19/h1-3,6-9,17-18,20H,4-5,10-13H2,(H2,26,27,29)/t17-,18+,20?
InChIKeyMAHIGCVQJQDCCC-UFRUDQCGSA-N
XLogP3.08
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.94
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The IUPAC name of 2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone (CID 10345328) is 2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone.
What is the SMILES notation for 2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The canonical SMILES for 2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is Nc1nnnn1Cc1cc(Cl)ccc1OCC(=O)N1[C@@H]2CC[C@H]1CC(Oc1ccc(F)cc1)C2.
What is the InChIKey of 2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
The InChIKey is MAHIGCVQJQDCCC-UFRUDQCGSA-N. The full InChI is InChI=1S/C23H24ClFN6O3/c24-15-1-8-21(14(9-15)12-30-23(26)27-28-29-30)33-13-22(32)31-17-4-5-18(31)11-20(10-17)34-19-6-2-16(25)3-7-19/h1-3,6-9,17-18,20H,4-5,10-13H2,(H2,26,27,29)/t17-,18+,20?.
What are the key properties of 2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone?
2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone has a molecular weight of 486.94 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-aminotetrazol-1-yl)methyl]-4-chlorophenoxy]-1-[(1S,5R)-3-(4-fluorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]ethanone is sourced from PubChem (CID 10345328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).