(3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C60H73FN10O9 — CID 167682078

About (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 167682078) has the molecular formula C60H73FN10O9 and a molecular weight of 1097.30 g/mol. Its IUPAC name is (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 167682078
• Molecular Formula: C60H73FN10O9
• Molecular Weight: 1097.30 g/mol
• Exact Mass: 1096.55
• IUPAC Name: (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCOCCOCCC(=O)CCCn3nc(C#N)c4c3CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc-4ccc3N)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C
• InChI: InChI=1S/C60H73FN10O9/c1-36(64-6)55(73)67-54(60(3,4)5)59(76)70-34-40-30-43(19-17-39(40)31-51(70)56(74)65-48-16-10-13-38-12-8-9-15-44(38)48)79-29-28-78-27-26-77-25-23-42(72)14-11-24-71-52-35-69(7)58(75)45-20-18-41(61)32-46(45)37(2)80-57-47(63)21-22-49(66-57)53(52)50(33-62)68-71/h8-9,12,15,17-22,30,32,36-37,48,51,54,64H,10-11,13-14,16,23-29,31,34-35,63H2,1-7H3,(H,65,74)(H,67,73)/t36-,37-,48+,51-,54+/m1/s1
• InChIKey: JAFBYTNRYQEZQS-CUOTUNGMSA-N
• XLogP: 6.70
• TPSA: 245.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.30
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 167682078) is (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CN[C@H](C)C(=O)N[C@@H](C(=O)N1Cc2cc(OCCOCCOCCC(=O)CCCn3nc(C#N)c4c3CN(C)C(=O)c3ccc(F)cc3[C@@H](C)Oc3nc-4ccc3N)ccc2C[C@@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C.

What is the InChIKey of (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is JAFBYTNRYQEZQS-CUOTUNGMSA-N. The full InChI is InChI=1S/C60H73FN10O9/c1-36(64-6)55(73)67-54(60(3,4)5)59(76)70-34-40-30-43(19-17-39(40)31-51(70)56(74)65-48-16-10-13-38-12-8-9-15-44(38)48)79-29-28-78-27-26-77-25-23-42(72)14-11-24-71-52-35-69(7)58(75)45-20-18-41(61)32-46(45)37(2)80-57-47(63)21-22-49(66-57)53(52)50(33-62)68-71/h8-9,12,15,17-22,30,32,36-37,48,51,54,64H,10-11,13-14,16,23-29,31,34-35,63H2,1-7H3,(H,65,74)(H,67,73)/t36-,37-,48+,51-,54+/m1/s1.

What are the key properties of (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 1097.30 g/mol, XLogP of 6.70, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-[2-[2-[6-[(16R)-19-amino-3-cyano-13-fluoro-8,16-dimethyl-9-oxo-17-oxa-4,5,8,22-tetrazatetracyclo[16.3.1.02,6.010,15]docosa-1(22),2(6),3,10(15),11,13,18,20-octaen-5-yl]-3-oxohexoxy]ethoxy]ethoxy]-2-[(2R)-3,3-dimethyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 167682078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).