(3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

C33H34N4O8 — CID 170505628

About (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione

(3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione (PubChem CID 170505628) has the molecular formula C33H34N4O8 and a molecular weight of 614.66 g/mol. Its IUPAC name is (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione.

Molecular Properties

• Compound Name: (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
• PubChem CID: 170505628
• Molecular Formula: C33H34N4O8
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.24
• IUPAC Name: (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione
• SMILES: COc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(C(=O)Cc3noc4ccccc34)C[C@H]1O2
• InChI: InChI=1S/C33H34N4O8/c1-41-28-14-22-10-9-21(28)16-34-31(38)12-8-20-7-11-27(29(13-20)42-2)43-19-32(39)35-25-17-37(18-30(25)44-22)33(40)15-24-23-5-3-4-6-26(23)45-36-24/h3-7,9-11,13-14,25,30H,8,12,15-19H2,1-2H3,(H,34,38)(H,35,39)/t25-,30-/m1/s1
• InChIKey: JXLWPZFQMJNRSB-FYBSXPHGSA-N
• XLogP: 2.80
• TPSA: 141.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The IUPAC name of (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione (CID 170505628) is (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione.

What is the SMILES notation for (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The canonical SMILES for (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione is COc1cc2ccc1CNC(=O)CCc1ccc(c(OC)c1)OCC(=O)N[C@@H]1CN(C(=O)Cc3noc4ccccc34)C[C@H]1O2.

What is the InChIKey of (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

The InChIKey is JXLWPZFQMJNRSB-FYBSXPHGSA-N. The full InChI is InChI=1S/C33H34N4O8/c1-41-28-14-22-10-9-21(28)16-34-31(38)12-8-20-7-11-27(29(13-20)42-2)43-19-32(39)35-25-17-37(18-30(25)44-22)33(40)15-24-23-5-3-4-6-26(23)45-36-24/h3-7,9-11,13-14,25,30H,8,12,15-19H2,1-2H3,(H,34,38)(H,35,39)/t25-,30-/m1/s1.

What are the key properties of (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione?

(3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione has a molecular weight of 614.66 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,7R)-5-[2-(1,2-benzoxazol-3-yl)acetyl]-13,22-dimethoxy-2,11-dioxa-5,8,19-triazatetracyclo[19.2.2.212,15.03,7]heptacosa-1(23),12,14,21,24,26-hexaene-9,18-dione is sourced from PubChem (CID 170505628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).