5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one

C36H34F2N6O3 — CID 166493227

About 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one

5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one (PubChem CID 166493227) has the molecular formula C36H34F2N6O3 and a molecular weight of 636.70 g/mol. Its IUPAC name is 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one.

Molecular Properties

• Compound Name: 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one
• PubChem CID: 166493227
• Molecular Formula: C36H34F2N6O3
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.27
• IUPAC Name: 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one
• SMILES: COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)C(F)(F)C(=O)N6)cc4n3CC3CC3)n(C)c12
• InChI: InChI=1S/C36H34F2N6O3/c1-42-32-26(12-23(15-30(32)47-2)34(45)44-17-22-8-10-27(44)31(22)39)40-33(42)29-14-21-6-5-20(13-28(21)43(29)16-18-3-4-18)19-7-9-25-24(11-19)36(37,38)35(46)41-25/h5-7,9,11-15,18,22,27,31H,3-4,8,10,16-17,39H2,1-2H3,(H,41,46)/t22?,27?,31-/m1/s1
• InChIKey: BXNPEJUZSZNTKY-TWDLTGNASA-N
• XLogP: 5.89
• TPSA: 107.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one?

The IUPAC name of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one (CID 166493227) is 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one.

What is the SMILES notation for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one?

The canonical SMILES for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one is COc1cc(C(=O)N2CC3CCC2[C@@H]3N)cc2nc(-c3cc4ccc(-c5ccc6c(c5)C(F)(F)C(=O)N6)cc4n3CC3CC3)n(C)c12.

What is the InChIKey of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one?

The InChIKey is BXNPEJUZSZNTKY-TWDLTGNASA-N. The full InChI is InChI=1S/C36H34F2N6O3/c1-42-32-26(12-23(15-30(32)47-2)34(45)44-17-22-8-10-27(44)31(22)39)40-33(42)29-14-21-6-5-20(13-28(21)43(29)16-18-3-4-18)19-7-9-25-24(11-19)36(37,38)35(46)41-25/h5-7,9,11-15,18,22,27,31H,3-4,8,10,16-17,39H2,1-2H3,(H,41,46)/t22?,27?,31-/m1/s1.

What are the key properties of 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one?

5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one has a molecular weight of 636.70 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[5-[(7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carbonyl]-7-methoxy-1-methylbenzimidazol-2-yl]-1-(cyclopropylmethyl)indol-6-yl]-3,3-difluoro-1H-indol-2-one is sourced from PubChem (CID 166493227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).