[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

C34H34FN5O3 — CID 166493800

About [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (PubChem CID 166493800) has the molecular formula C34H34FN5O3 and a molecular weight of 579.68 g/mol. Its IUPAC name is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

Molecular Properties

• Compound Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• PubChem CID: 166493800
• Molecular Formula: C34H34FN5O3
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.26
• IUPAC Name: [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cc(O)cc(F)c5)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C34H34FN5O3/c1-38-32-26(11-23(14-30(32)43-2)34(42)40-17-21-7-8-27(40)31(21)36)37-33(38)29-13-20-6-5-19(22-9-24(35)15-25(41)10-22)12-28(20)39(29)16-18-3-4-18/h5-6,9-15,18,21,27,31,41H,3-4,7-8,16-17,36H2,1-2H3/t21?,27?,31-/m1/s1
• InChIKey: RTDXVNREPXJNCF-YLBOGKAESA-N
• XLogP: 5.69
• TPSA: 98.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The IUPAC name of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone (CID 166493800) is [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone.

What is the SMILES notation for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The canonical SMILES for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5cc(O)cc(F)c5)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

The InChIKey is RTDXVNREPXJNCF-YLBOGKAESA-N. The full InChI is InChI=1S/C34H34FN5O3/c1-38-32-26(11-23(14-30(32)43-2)34(42)40-17-21-7-8-27(40)31(21)36)37-33(38)29-13-20-6-5-19(22-9-24(35)15-25(41)10-22)12-28(20)39(29)16-18-3-4-18/h5-6,9-15,18,21,27,31,41H,3-4,7-8,16-17,36H2,1-2H3/t21?,27?,31-/m1/s1.

What are the key properties of [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone?

[(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone has a molecular weight of 579.68 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(7R)-7-amino-2-azabicyclo[2.2.1]heptan-2-yl]-[2-[1-(cyclopropylmethyl)-6-(3-fluoro-5-hydroxyphenyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-yl]methanone is sourced from PubChem (CID 166493800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).