(2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

C34H38F3N7O2 — CID 171462349

About (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one

(2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (PubChem CID 171462349) has the molecular formula C34H38F3N7O2 and a molecular weight of 633.72 g/mol. Its IUPAC name is (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.

Molecular Properties

• Compound Name: (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
• PubChem CID: 171462349
• Molecular Formula: C34H38F3N7O2
• Molecular Weight: 633.72 g/mol
• Exact Mass: 633.30
• IUPAC Name: (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one
• SMILES: C[C@H]1NC(=O)[C@]2(C)C[C@H]2CCCC(F)(F)Cn2c(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](N)C6)c(F)cc4n3C)cc3ccc1nc32
• InChI: InChI=1S/C34H38F3N7O2/c1-17-24-8-6-18-11-28(43(29(18)40-24)16-34(36,37)10-4-5-19-15-33(19,2)32(46)39-17)30-41-25-13-21(22(35)14-27(25)42(30)3)31(45)44-20-7-9-26(44)23(38)12-20/h6,8,11,13-14,17,19-20,23,26H,4-5,7,9-10,12,15-16,38H2,1-3H3,(H,39,46)/t17-,19-,20+,23-,26-,33-/m1/s1
• InChIKey: YCETZZZZIZRNGX-OEKWGFCISA-N
• XLogP: 5.46
• TPSA: 111.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.72
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

The IUPAC name of (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one (CID 171462349) is (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one.

What is the SMILES notation for (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

The canonical SMILES for (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is C[C@H]1NC(=O)[C@]2(C)C[C@H]2CCCC(F)(F)Cn2c(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](N)C6)c(F)cc4n3C)cc3ccc1nc32.

What is the InChIKey of (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

The InChIKey is YCETZZZZIZRNGX-OEKWGFCISA-N. The full InChI is InChI=1S/C34H38F3N7O2/c1-17-24-8-6-18-11-28(43(29(18)40-24)16-34(36,37)10-4-5-19-15-33(19,2)32(46)39-17)30-41-25-13-21(22(35)14-27(25)42(30)3)31(45)44-20-7-9-26(44)23(38)12-20/h6,8,11,13-14,17,19-20,23,26H,4-5,7,9-10,12,15-16,38H2,1-3H3,(H,39,46)/t17-,19-,20+,23-,26-,33-/m1/s1.

What are the key properties of (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one?

(2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one has a molecular weight of 633.72 g/mol, XLogP of 5.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5R,7R)-14-[5-[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-fluoro-1-methylbenzimidazol-2-yl]-11,11-difluoro-2,5-dimethyl-3,13,19-triazatetracyclo[11.5.2.05,7.016,20]icosa-1(19),14,16(20),17-tetraen-4-one is sourced from PubChem (CID 171462349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).