(2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one

C40H44F2N8O3 — CID 171462098

About (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one

(2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one (PubChem CID 171462098) has the molecular formula C40H44F2N8O3 and a molecular weight of 722.84 g/mol. Its IUPAC name is (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one.

Molecular Properties

• Compound Name: (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
• PubChem CID: 171462098
• Molecular Formula: C40H44F2N8O3
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.35
• IUPAC Name: (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one
• SMILES: COc1cc(C(=O)N2C[C@H](N)[C@@H]3CC[C@H]2C3)cc2nc(-c3cc4ccc5nc4n3CCCCCc3nc(C(F)F)ccc3C(=O)N[C@@H]5C)n(C3CC3)c12
• InChI: InChI=1S/C40H44F2N8O3/c1-21-29-13-8-23-18-33(48(37(23)46-29)15-5-3-4-6-30-27(39(51)44-21)12-14-31(45-30)36(41)42)38-47-32-17-24(19-34(53-2)35(32)50(38)25-10-11-25)40(52)49-20-28(43)22-7-9-26(49)16-22/h8,12-14,17-19,21-22,25-26,28,36H,3-7,9-11,15-16,20,43H2,1-2H3,(H,44,51)/t21-,22-,26+,28+/m1/s1
• InChIKey: AUUWJTQUPBSPHG-IJBYRZSZSA-N
• XLogP: 6.90
• TPSA: 133.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?

The IUPAC name of (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one (CID 171462098) is (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one.

What is the SMILES notation for (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?

The canonical SMILES for (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one is COc1cc(C(=O)N2C[C@H](N)[C@@H]3CC[C@H]2C3)cc2nc(-c3cc4ccc5nc4n3CCCCCc3nc(C(F)F)ccc3C(=O)N[C@@H]5C)n(C3CC3)c12.

What is the InChIKey of (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?

The InChIKey is AUUWJTQUPBSPHG-IJBYRZSZSA-N. The full InChI is InChI=1S/C40H44F2N8O3/c1-21-29-13-8-23-18-33(48(37(23)46-29)15-5-3-4-6-30-27(39(51)44-21)12-14-31(45-30)36(41)42)38-47-32-17-24(19-34(53-2)35(32)50(38)25-10-11-25)40(52)49-20-28(43)22-7-9-26(49)16-22/h8,12-14,17-19,21-22,25-26,28,36H,3-7,9-11,15-16,20,43H2,1-2H3,(H,44,51)/t21-,22-,26+,28+/m1/s1.

What are the key properties of (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one?

(2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one has a molecular weight of 722.84 g/mol, XLogP of 6.90, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-methoxybenzimidazol-2-yl]-8-(difluoromethyl)-2-methyl-3,9,16,22-tetrazatetracyclo[14.5.2.05,10.019,23]tricosa-1(22),5(10),6,8,17,19(23),20-heptaen-4-one is sourced from PubChem (CID 171462098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).