(2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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

C37H39ClF2N8O3 — CID 171462214

About (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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 171462214) has the molecular formula C37H39ClF2N8O3 and a molecular weight of 717.22 g/mol. Its IUPAC name is (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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: 171462214
• Molecular Formula: C37H39ClF2N8O3
• Molecular Weight: 717.22 g/mol
• Exact Mass: 716.28
• IUPAC Name: (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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: C[C@H]1NC(=O)c2ccc(Cl)nc2CCCCCn2c(-c3nc4cc(C(=O)N5C[C@H](N)[C@@H]6CC[C@H]5C6)cc(OC(F)F)c4n3C)cc3ccc1nc32
• InChI: InChI=1S/C37H39ClF2N8O3/c1-19-26-11-8-21-16-29(47(33(21)44-26)13-5-3-4-6-27-24(35(49)42-19)10-12-31(38)43-27)34-45-28-15-22(17-30(51-37(39)40)32(28)46(34)2)36(50)48-18-25(41)20-7-9-23(48)14-20/h8,10-12,15-17,19-20,23,25,37H,3-7,9,13-14,18,41H2,1-2H3,(H,42,49)/t19-,20-,23+,25+/m1/s1
• InChIKey: JGAPDZUQTMLUHA-MLNLTJHKSA-N
• XLogP: 6.41
• TPSA: 133.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.22
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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 171462214) is (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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 C[C@H]1NC(=O)c2ccc(Cl)nc2CCCCCn2c(-c3nc4cc(C(=O)N5C[C@H](N)[C@@H]6CC[C@H]5C6)cc(OC(F)F)c4n3C)cc3ccc1nc32.

What is the InChIKey of (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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 JGAPDZUQTMLUHA-MLNLTJHKSA-N. The full InChI is InChI=1S/C37H39ClF2N8O3/c1-19-26-11-8-21-16-29(47(33(21)44-26)13-5-3-4-6-27-24(35(49)42-19)10-12-31(38)43-27)34-45-28-15-22(17-30(51-37(39)40)32(28)46(34)2)36(50)48-18-25(41)20-7-9-23(48)14-20/h8,10-12,15-17,19-20,23,25,37H,3-7,9,13-14,18,41H2,1-2H3,(H,42,49)/t19-,20-,23+,25+/m1/s1.

What are the key properties of (2R)-17-[5-[(1S,4R,5R)-4-amino-2-azabicyclo[3.2.1]octane-2-carbonyl]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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 717.22 g/mol, XLogP of 6.41, 4 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]-7-(difluoromethoxy)-1-methylbenzimidazol-2-yl]-8-chloro-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 171462214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).