(3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

C31H31F2N3O7 — CID 137345009

About (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione

(3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (PubChem CID 137345009) has the molecular formula C31H31F2N3O7 and a molecular weight of 595.60 g/mol. Its IUPAC name is (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.

Molecular Properties

• Compound Name: (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
• PubChem CID: 137345009
• Molecular Formula: C31H31F2N3O7
• Molecular Weight: 595.60 g/mol
• Exact Mass: 595.21
• IUPAC Name: (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione
• SMILES: COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)COc3ccc(F)cc3F)C[C@@H]1NC(=O)CC2
• InChI: InChI=1S/C31H31F2N3O7/c1-40-27-12-19-4-9-26(27)41-17-30(38)34-14-20-2-7-22(8-3-20)43-28-16-36(15-24(28)35-29(37)11-5-19)31(39)18-42-25-10-6-21(32)13-23(25)33/h2-4,6-10,12-13,24,28H,5,11,14-18H2,1H3,(H,34,38)(H,35,37)/t24-,28-/m0/s1
• InChIKey: QTYYASSMDZFQKI-CUBQBAPOSA-N
• XLogP: 2.77
• TPSA: 115.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.60
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The IUPAC name of (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione (CID 137345009) is (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione.

What is the SMILES notation for (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The canonical SMILES for (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is COc1cc2ccc1OCC(=O)NCc1ccc(cc1)O[C@H]1CN(C(=O)COc3ccc(F)cc3F)C[C@@H]1NC(=O)CC2.

What is the InChIKey of (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

The InChIKey is QTYYASSMDZFQKI-CUBQBAPOSA-N. The full InChI is InChI=1S/C31H31F2N3O7/c1-40-27-12-19-4-9-26(27)41-17-30(38)34-14-20-2-7-22(8-3-20)43-28-16-36(15-24(28)35-29(37)11-5-19)31(39)18-42-25-10-6-21(32)13-23(25)33/h2-4,6-10,12-13,24,28H,5,11,14-18H2,1H3,(H,34,38)(H,35,37)/t24-,28-/m0/s1.

What are the key properties of (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione?

(3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione has a molecular weight of 595.60 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,7S)-5-[2-(2,4-difluorophenoxy)acetyl]-14-methoxy-2,16-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(24),12,14,21(25),22,26-hexaene-9,18-dione is sourced from PubChem (CID 137345009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).