(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one

C₃₄H₄₁F₂N₇O₂ — CID 171462502

About (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one

(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one (PubChem CID 171462502) has the molecular formula C₃₄H₄₁F₂N₇O₂ and a molecular weight of 617.75 g/mol. Its IUPAC name is (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one.

Molecular Properties

• Compound Name: (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
• PubChem CID: 171462502
• Molecular Formula: C₃₄H₄₁F₂N₇O₂
• Molecular Weight: 617.75 g/mol
• Exact Mass: 617.33
• IUPAC Name: (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one
• SMILES: C[C@H]1NC(=O)C(C)(C)CCCCCCn2c(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](N)C6)c(F)c(F)c4n3C)cc3ccc1nc32
• InChI: InChI=1S/C34H41F2N7O2/c1-18-23-11-9-19-15-26(42(30(19)39-23)14-8-6-5-7-13-34(2,3)33(45)38-18)31-40-24-17-21(27(35)28(36)29(24)41(31)4)32(44)43-20-10-12-25(43)22(37)16-20/h9,11,15,17-18,20,22,25H,5-8,10,12-14,16,37H2,1-4H3,(H,38,45)/t18-,20+,22-,25-/m1/s1
• InChIKey: HTBICCOVHXNZNP-DPQLKAKJSA-N
• XLogP: 5.74
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.75
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?

The IUPAC name of (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one (CID 171462502) is (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one.

What is the SMILES notation for (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?

The canonical SMILES for (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one is C[C@H]1NC(=O)C(C)(C)CCCCCCn2c(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](N)C6)c(F)c(F)c4n3C)cc3ccc1nc32.

What is the InChIKey of (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?

The InChIKey is HTBICCOVHXNZNP-DPQLKAKJSA-N. The full InChI is InChI=1S/C34H41F2N7O2/c1-18-23-11-9-19-15-26(42(30(19)39-23)14-8-6-5-7-13-34(2,3)33(45)38-18)31-40-24-17-21(27(35)28(36)29(24)41(31)4)32(44)43-20-10-12-25(43)22(37)16-20/h9,11,15,17-18,20,22,25H,5-8,10,12-14,16,37H2,1-4H3,(H,38,45)/t18-,20+,22-,25-/m1/s1.

What are the key properties of (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one?

(11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one has a molecular weight of 617.75 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (11R)-17-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6,7-difluoro-1-methylbenzimidazol-2-yl]-8,8,11-trimethyl-1,10,19-triazatricyclo[10.5.2.015,18]nonadeca-12(19),13,15(18),16-tetraen-9-one is sourced from PubChem (CID 171462502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171462502 — identifiers, structure, computed properties (public domain)

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