3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide

C39H42FN7O3 — CID 167259940

About 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide

3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide (PubChem CID 167259940) has the molecular formula C39H42FN7O3 and a molecular weight of 675.81 g/mol. Its IUPAC name is 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide
• PubChem CID: 167259940
• Molecular Formula: C39H42FN7O3
• Molecular Weight: 675.81 g/mol
• Exact Mass: 675.33
• IUPAC Name: 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide
• SMILES: COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(C5CN(C(=O)Nc6ccc(F)cc6)C5)c4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C39H42FN7O3/c1-44-36-32(14-25(16-34(36)50-2)38(48)46-21-24-8-13-29(46)17-31(24)41)43-37(44)33-15-23-4-3-5-30(35(23)47(33)18-22-6-7-22)26-19-45(20-26)39(49)42-28-11-9-27(40)10-12-28/h3-5,9-12,14-16,22,24,26,29,31H,6-8,13,17-21,41H2,1-2H3,(H,42,49)/t24-,29-,31+/m1/s1
• InChIKey: MNOYLZRPFSMAHB-WKOFMMCFSA-N
• XLogP: 6.34
• TPSA: 110.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.81
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide?

The IUPAC name of 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide (CID 167259940) is 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide.

What is the SMILES notation for 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide?

The canonical SMILES for 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide is COc1cc(C(=O)N2C[C@H]3CC[C@@H]2C[C@@H]3N)cc2nc(-c3cc4cccc(C5CN(C(=O)Nc6ccc(F)cc6)C5)c4n3CC3CC3)n(C)c12.

What is the InChIKey of 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide?

The InChIKey is MNOYLZRPFSMAHB-WKOFMMCFSA-N. The full InChI is InChI=1S/C39H42FN7O3/c1-44-36-32(14-25(16-34(36)50-2)38(48)46-21-24-8-13-29(46)17-31(24)41)43-37(44)33-15-23-4-3-5-30(35(23)47(33)18-22-6-7-22)26-19-45(20-26)39(49)42-28-11-9-27(40)10-12-28/h3-5,9-12,14-16,22,24,26,29,31H,6-8,13,17-21,41H2,1-2H3,(H,42,49)/t24-,29-,31+/m1/s1.

What are the key properties of 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide?

3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide has a molecular weight of 675.81 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-[(1R,4R,5S)-5-amino-2-azabicyclo[2.2.2]octane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-7-yl]-N-(4-fluorophenyl)azetidine-1-carboxamide is sourced from PubChem (CID 167259940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).