1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide

C29H34FN5O2 — CID 70029104

IUPAC1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide
SMILESCC(=O)N1CC(C(=O)N[C@@H](CCN2[C@@H]3CC[C@H]2CC(n2cnc4cc(F)ccc42)C3)c2ccccc2)C1
InChIInChI=1S/C29H34FN5O2/c1-19(36)33-16-21(17-33)29(37)32-26(20-5-3-2-4-6-20)11-12-34-23-8-9-24(34)15-25(14-23)35-18-31-27-13-22(30)7-10-28(27)35/h2-7,10,13,18,21,23-26H,8-9,11-12,14-17H2,1H3,(H,32,37)/t23-,24+,25?,26-/m0/s1
InChIKeyOSXRZKQPJRHPDH-HLMSNRGBSA-N
MW503.62 g/mol
LogP4.07
Rot. Bonds7

About 1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide

1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide (PubChem CID 70029104) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is 1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide
PubChem CID70029104
Molecular FormulaC29H34FN5O2
Molecular Weight503.62 g/mol
Exact Mass503.27
IUPAC Name1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide
SMILESCC(=O)N1CC(C(=O)N[C@@H](CCN2[C@@H]3CC[C@H]2CC(n2cnc4cc(F)ccc42)C3)c2ccccc2)C1
InChIInChI=1S/C29H34FN5O2/c1-19(36)33-16-21(17-33)29(37)32-26(20-5-3-2-4-6-20)11-12-34-23-8-9-24(34)15-25(14-23)35-18-31-27-13-22(30)7-10-28(27)35/h2-7,10,13,18,21,23-26H,8-9,11-12,14-17H2,1H3,(H,32,37)/t23-,24+,25?,26-/m0/s1
InChIKeyOSXRZKQPJRHPDH-HLMSNRGBSA-N
XLogP4.07
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.62
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide?
The IUPAC name of 1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide (CID 70029104) is 1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide?
The canonical SMILES for 1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide is CC(=O)N1CC(C(=O)N[C@@H](CCN2[C@@H]3CC[C@H]2CC(n2cnc4cc(F)ccc42)C3)c2ccccc2)C1.
What is the InChIKey of 1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide?
The InChIKey is OSXRZKQPJRHPDH-HLMSNRGBSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-19(36)33-16-21(17-33)29(37)32-26(20-5-3-2-4-6-20)11-12-34-23-8-9-24(34)15-25(14-23)35-18-31-27-13-22(30)7-10-28(27)35/h2-7,10,13,18,21,23-26H,8-9,11-12,14-17H2,1H3,(H,32,37)/t23-,24+,25?,26-/m0/s1.
What are the key properties of 1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide?
1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide has a molecular weight of 503.62 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(1S)-3-[(1R,5S)-3-(5-fluorobenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]azetidine-3-carboxamide is sourced from PubChem (CID 70029104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).