(3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione

C32H35FN4O7 — CID 170506431

About (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione

(3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione (PubChem CID 170506431) has the molecular formula C32H35FN4O7 and a molecular weight of 606.65 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione.

Molecular Properties

• Compound Name: (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
• PubChem CID: 170506431
• Molecular Formula: C32H35FN4O7
• Molecular Weight: 606.65 g/mol
• Exact Mass: 606.25
• IUPAC Name: (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
• SMILES: COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CCn3ccccc3=O)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C32H35FN4O7/c1-42-27-7-5-21-6-8-29(38)34-18-22-14-23(33)17-24(15-22)44-26-9-12-37(19-25(26)35-30(39)20-43-28(27)16-21)32(41)10-13-36-11-3-2-4-31(36)40/h2-5,7,11,14-17,25-26H,6,8-10,12-13,18-20H2,1H3,(H,34,38)(H,35,39)/t25-,26-/m1/s1
• InChIKey: KWILYGXWNAGDOV-CLJLJLNGSA-N
• XLogP: 2.19
• TPSA: 128.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.65
LogP ≤ 5	2.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

The IUPAC name of (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione (CID 170506431) is (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione.

What is the SMILES notation for (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

The canonical SMILES for (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)CCn3ccccc3=O)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

The InChIKey is KWILYGXWNAGDOV-CLJLJLNGSA-N. The full InChI is InChI=1S/C32H35FN4O7/c1-42-27-7-5-21-6-8-29(38)34-18-22-14-23(33)17-24(15-22)44-26-9-12-37(19-25(26)35-30(39)20-43-28(27)16-21)32(41)10-13-36-11-3-2-4-31(36)40/h2-5,7,11,14-17,25-26H,6,8-10,12-13,18-20H2,1H3,(H,34,38)(H,35,39)/t25-,26-/m1/s1.

What are the key properties of (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione?

(3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione has a molecular weight of 606.65 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-25-fluoro-14-methoxy-6-[3-(2-oxo-1-pyridinyl)propanoyl]-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione is sourced from PubChem (CID 170506431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).