(3R,8R)-25-fluoro-14-methoxy-6-(2-oxo-1H-quinoline-4-carbonyl)-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

C34H33FN4O7 — CID 170504958

About (3R,8R)-25-fluoro-14-methoxy-6-(2-oxo-1H-quinoline-4-carbonyl)-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-(2-oxo-1H-quinoline-4-carbonyl)-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 170504958) has the molecular formula C34H33FN4O7 and a molecular weight of 628.66 g/mol. Its IUPAC name is (3R,8R)-25-fluoro-14-methoxy-6-(2-oxo-1H-quinoline-4-carbonyl)-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-(2-oxo-1H-quinoline-4-carbonyl)-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: 170504958
• Molecular Formula: C34H33FN4O7
• Molecular Weight: 628.66 g/mol
• Exact Mass: 628.23
• IUPAC Name: (3R,8R)-25-fluoro-14-methoxy-6-(2-oxo-1H-quinoline-4-carbonyl)-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)c3cc(=O)[nH]c4ccccc34)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C34H33FN4O7/c1-44-29-8-6-20-7-9-31(40)36-17-21-12-22(35)15-23(13-21)46-28-10-11-39(18-27(28)38-33(42)19-45-30(29)14-20)34(43)25-16-32(41)37-26-5-3-2-4-24(25)26/h2-6,8,12-16,27-28H,7,9-11,17-19H2,1H3,(H,36,40)(H,37,41)(H,38,42)/t27-,28-/m1/s1
• InChIKey: KHAHTNUSXYECDE-VSGBNLITSA-N
• XLogP: 3.10
• TPSA: 139.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.66
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-25-fluoro-14-methoxy-6-(2-oxo-1H-quinoline-4-carbonyl)-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-(2-oxo-1H-quinoline-4-carbonyl)-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 170504958) is (3R,8R)-25-fluoro-14-methoxy-6-(2-oxo-1H-quinoline-4-carbonyl)-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-(2-oxo-1H-quinoline-4-carbonyl)-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-(2-oxo-1H-quinoline-4-carbonyl)-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)c3cc(=O)[nH]c4ccccc34)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-25-fluoro-14-methoxy-6-(2-oxo-1H-quinoline-4-carbonyl)-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 KHAHTNUSXYECDE-VSGBNLITSA-N. The full InChI is InChI=1S/C34H33FN4O7/c1-44-29-8-6-20-7-9-31(40)36-17-21-12-22(35)15-23(13-21)46-28-10-11-39(18-27(28)38-33(42)19-45-30(29)14-20)34(43)25-16-32(41)37-26-5-3-2-4-24(25)26/h2-6,8,12-16,27-28H,7,9-11,17-19H2,1H3,(H,36,40)(H,37,41)(H,38,42)/t27-,28-/m1/s1.

What are the key properties of (3R,8R)-25-fluoro-14-methoxy-6-(2-oxo-1H-quinoline-4-carbonyl)-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-(2-oxo-1H-quinoline-4-carbonyl)-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 628.66 g/mol, XLogP of 3.10, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-25-fluoro-14-methoxy-6-(2-oxo-1H-quinoline-4-carbonyl)-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 170504958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).