(15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one

C28H27F2N5O3 — CID 172637810

About (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one

(15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one (PubChem CID 172637810) has the molecular formula C28H27F2N5O3 and a molecular weight of 519.55 g/mol. Its IUPAC name is (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one.

Molecular Properties

• Compound Name: (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one
• PubChem CID: 172637810
• Molecular Formula: C28H27F2N5O3
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.21
• IUPAC Name: (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one
• SMILES: COc1nc2c3cnc(c(F)c3n1)-c1cc(O)cc3ccc(F)c(c13)CCCC(=O)N[C@]1(C)CCCN2C1
• InChI: InChI=1S/C28H27F2N5O3/c1-28-9-4-10-35(14-28)26-19-13-31-24(23(30)25(19)32-27(33-26)38-2)18-12-16(36)11-15-7-8-20(29)17(22(15)18)5-3-6-21(37)34-28/h7-8,11-13,36H,3-6,9-10,14H2,1-2H3,(H,34,37)/t28-/m1/s1
• InChIKey: XRYWWCJRUADUOG-MUUNZHRXSA-N
• XLogP: 4.65
• TPSA: 100.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one?

The IUPAC name of (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one (CID 172637810) is (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one.

What is the SMILES notation for (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one?

The canonical SMILES for (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one is COc1nc2c3cnc(c(F)c3n1)-c1cc(O)cc3ccc(F)c(c13)CCCC(=O)N[C@]1(C)CCCN2C1.

What is the InChIKey of (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one?

The InChIKey is XRYWWCJRUADUOG-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H27F2N5O3/c1-28-9-4-10-35(14-28)26-19-13-31-24(23(30)25(19)32-27(33-26)38-2)18-12-16(36)11-15-7-8-20(29)17(22(15)18)5-3-6-21(37)34-28/h7-8,11-13,36H,3-6,9-10,14H2,1-2H3,(H,34,37)/t28-/m1/s1.

What are the key properties of (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one?

(15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one has a molecular weight of 519.55 g/mol, XLogP of 4.65, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (15R)-22,31-difluoro-27-hydroxy-8-methoxy-15-methyl-3,7,9,11,16-pentazahexacyclo[19.7.1.12,6.111,15.05,10.025,29]hentriaconta-1(29),2,4,6(31),7,9,21,23,25,27-decaen-17-one is sourced from PubChem (CID 172637810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).