4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

C22H31FN2O2 — CID 86576041

IUPAC4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1F)[C@@H]23
InChIInChI=1S/C22H31FN2O2/c23-19-9-2-1-6-16(19)14-25-15-17-7-4-12-24-13-5-8-18(22(17)24)20(25)10-3-11-21(26)27/h1-2,6,9,17-18,20,22H,3-5,7-8,10-15H2,(H,26,27)/t17-,18-,20-,22+/m1/s1
InChIKeyRAMXBPYKMDFNSS-DBQGFPOUSA-N
MW374.50 g/mol
LogP3.76
Rot. Bonds6

About 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid

4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (PubChem CID 86576041) has the molecular formula C22H31FN2O2 and a molecular weight of 374.50 g/mol. Its IUPAC name is 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.

Molecular Properties

Compound Name4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
PubChem CID86576041
Molecular FormulaC22H31FN2O2
Molecular Weight374.50 g/mol
Exact Mass374.24
IUPAC Name4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid
SMILESO=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1F)[C@@H]23
InChIInChI=1S/C22H31FN2O2/c23-19-9-2-1-6-16(19)14-25-15-17-7-4-12-24-13-5-8-18(22(17)24)20(25)10-3-11-21(26)27/h1-2,6,9,17-18,20,22H,3-5,7-8,10-15H2,(H,26,27)/t17-,18-,20-,22+/m1/s1
InChIKeyRAMXBPYKMDFNSS-DBQGFPOUSA-N
XLogP3.76
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The IUPAC name of 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid (CID 86576041) is 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid.
What is the SMILES notation for 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The canonical SMILES for 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is O=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@H](CN1Cc1ccccc1F)[C@@H]23.
What is the InChIKey of 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
The InChIKey is RAMXBPYKMDFNSS-DBQGFPOUSA-N. The full InChI is InChI=1S/C22H31FN2O2/c23-19-9-2-1-6-16(19)14-25-15-17-7-4-12-24-13-5-8-18(22(17)24)20(25)10-3-11-21(26)27/h1-2,6,9,17-18,20,22H,3-5,7-8,10-15H2,(H,26,27)/t17-,18-,20-,22+/m1/s1.
What are the key properties of 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid?
4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid has a molecular weight of 374.50 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R,9R,13S)-7-[(2-fluorophenyl)methyl]-1,7-diazatricyclo[7.3.1.05,13]tridecan-6-yl]butanoic acid is sourced from PubChem (CID 86576041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).