3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile

C32H31FN4O6 — CID 170502339

About 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile

3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile (PubChem CID 170502339) has the molecular formula C32H31FN4O6 and a molecular weight of 586.62 g/mol. Its IUPAC name is 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile
• PubChem CID: 170502339
• Molecular Formula: C32H31FN4O6
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.22
• IUPAC Name: 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile
• SMILES: COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)c3cccc(C#N)c3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C32H31FN4O6/c1-41-28-7-5-20-6-8-30(38)35-17-22-12-24(33)15-25(13-22)43-27-9-10-37(32(40)23-4-2-3-21(11-23)16-34)18-26(27)36-31(39)19-42-29(28)14-20/h2-5,7,11-15,26-27H,6,8-10,17-19H2,1H3,(H,35,38)(H,36,39)/t26-,27-/m1/s1
• InChIKey: TVKQPBWQIBGFMG-KAYWLYCHSA-N
• XLogP: 3.13
• TPSA: 129.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile?

The IUPAC name of 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile (CID 170502339) is 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile.

What is the SMILES notation for 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile?

The canonical SMILES for 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile is COc1ccc2cc1OCC(=O)N[C@@H]1CN(C(=O)c3cccc(C#N)c3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile?

The InChIKey is TVKQPBWQIBGFMG-KAYWLYCHSA-N. The full InChI is InChI=1S/C32H31FN4O6/c1-41-28-7-5-20-6-8-30(38)35-17-22-12-24(33)15-25(13-22)43-27-9-10-37(32(40)23-4-2-3-21(11-23)16-34)18-26(27)36-31(39)19-42-29(28)14-20/h2-5,7,11-15,26-27H,6,8-10,17-19H2,1H3,(H,35,38)(H,36,39)/t26-,27-/m1/s1.

What are the key properties of 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile?

3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile has a molecular weight of 586.62 g/mol, XLogP of 3.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,8R)-25-fluoro-14-methoxy-10,20-dioxo-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-6-carbonyl]benzonitrile is sourced from PubChem (CID 170502339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).