(2R)-17-[5-[(1S,4R,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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

C38H39ClF2N8O2 — CID 171462694

About (2R)-17-[5-[(1S,4R,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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 171462694) has the molecular formula C38H39ClF2N8O2 and a molecular weight of 713.23 g/mol. Its IUPAC name is (2R)-17-[5-[(1S,4R,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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: 171462694
• Molecular Formula: C38H39ClF2N8O2
• Molecular Weight: 713.23 g/mol
• Exact Mass: 712.29
• IUPAC Name: (2R)-17-[5-[(1S,4R,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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]5[C@H]6F)cc(F)c4n3C3CC3)cc3ccc1nc32
• InChI: InChI=1S/C38H39ClF2N8O2/c1-19-27-11-6-20-17-31(47(35(20)45-27)14-4-2-3-5-28-24(37(50)43-19)10-13-32(39)44-28)36-46-29-16-21(15-25(40)34(29)49(36)22-7-8-22)38(51)48-18-26(42)23-9-12-30(48)33(23)41/h6,10-11,13,15-17,19,22-23,26,30,33H,2-5,7-9,12,14,18,42H2,1H3,(H,43,50)/t19-,23+,26+,30+,33+/m1/s1
• InChIKey: ACRPIBQBUUKIMR-MFMHAHHFSA-N
• XLogP: 6.69
• TPSA: 123.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.23
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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 171462694) is (2R)-17-[5-[(1S,4R,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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]5[C@H]6F)cc(F)c4n3C3CC3)cc3ccc1nc32.

What is the InChIKey of (2R)-17-[5-[(1S,4R,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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 ACRPIBQBUUKIMR-MFMHAHHFSA-N. The full InChI is InChI=1S/C38H39ClF2N8O2/c1-19-27-11-6-20-17-31(47(35(20)45-27)14-4-2-3-5-28-24(37(50)43-19)10-13-32(39)44-28)36-46-29-16-21(15-25(40)34(29)49(36)22-7-8-22)38(51)48-18-26(42)23-9-12-30(48)33(23)41/h6,10-11,13,15-17,19,22-23,26,30,33H,2-5,7-9,12,14,18,42H2,1H3,(H,43,50)/t19-,23+,26+,30+,33+/m1/s1.

What are the key properties of (2R)-17-[5-[(1S,4R,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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 713.23 g/mol, XLogP of 6.69, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-17-[5-[(1S,4R,5S,8S)-4-amino-8-fluoro-2-azabicyclo[3.2.1]octane-2-carbonyl]-1-cyclopropyl-7-fluorobenzimidazol-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 171462694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).