molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate

C43H50F4N8O7 — CID 177326234

About molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate

molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate (PubChem CID 177326234) has the molecular formula C43H50F4N8O7 and a molecular weight of 866.91 g/mol. Its IUPAC name is molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate.

Molecular Properties

• Compound Name: molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate
• PubChem CID: 177326234
• Molecular Formula: C43H50F4N8O7
• Molecular Weight: 866.91 g/mol
• Exact Mass: 866.37
• IUPAC Name: molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate
• SMILES: CN(C)C(=O)C1CN(C(=O)Oc2cc3c4c(c(F)ccc4c2)CCCOC(=O)N[C@]2(C)C[C@@H](F)CN(C2)c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c-3ncc24)CCO1.[H][H]
• InChI: InChI=1S/C43H48F4N8O7.H2/c1-42-16-25(44)19-54(22-42)37-30-18-48-35(34(47)36(30)49-39(50-37)61-23-43-9-5-10-55(43)20-26(45)17-43)29-15-27(62-41(58)53-11-13-59-32(21-53)38(56)52(2)3)14-24-7-8-31(46)28(33(24)29)6-4-12-60-40(57)51-42;/h7-8,14-15,18,25-26,32H,4-6,9-13,16-17,19-23H2,1-3H3,(H,51,57);1H/t25-,26-,32?,42-,43+;/m1./s1
• InChIKey: HQGAHNLFHZYWPZ-MYUOZEKUSA-N
• XLogP: 5.59
• TPSA: 151.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.91
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate?

The IUPAC name of molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate (CID 177326234) is molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate.

What is the SMILES notation for molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate?

The canonical SMILES for molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate is CN(C)C(=O)C1CN(C(=O)Oc2cc3c4c(c(F)ccc4c2)CCCOC(=O)N[C@]2(C)C[C@@H](F)CN(C2)c2nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c-3ncc24)CCO1.[H][H].

What is the InChIKey of molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate?

The InChIKey is HQGAHNLFHZYWPZ-MYUOZEKUSA-N. The full InChI is InChI=1S/C43H48F4N8O7.H2/c1-42-16-25(44)19-54(22-42)37-30-18-48-35(34(47)36(30)49-39(50-37)61-23-43-9-5-10-55(43)20-26(45)17-43)29-15-27(62-41(58)53-11-13-59-32(21-53)38(56)52(2)3)14-24-7-8-31(46)28(33(24)29)6-4-12-60-40(57)51-42;/h7-8,14-15,18,25-26,32H,4-6,9-13,16-17,19-23H2,1-3H3,(H,51,57);1H/t25-,26-,32?,42-,43+;/m1./s1.

What are the key properties of molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate?

molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate has a molecular weight of 866.91 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;[(13R,15R)-13,23,32-trifluoro-8-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-15-methyl-17-oxo-18-oxa-3,7,9,11,16-pentazahexacyclo[20.7.1.12,6.111,15.05,10.026,30]dotriaconta-1(30),2,4,6(32),7,9,22,24,26,28-decaen-28-yl] 2-(dimethylcarbamoyl)morpholine-4-carboxylate is sourced from PubChem (CID 177326234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).