(3R,8R)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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

C29H31ClFN3O6 — CID 170506806

About (3R,8R)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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 170506806) has the molecular formula C29H31ClFN3O6 and a molecular weight of 572.03 g/mol. Its IUPAC name is (3R,8R)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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: 170506806
• Molecular Formula: C29H31ClFN3O6
• Molecular Weight: 572.03 g/mol
• Exact Mass: 571.19
• IUPAC Name: (3R,8R)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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(Cc3ccc(Cl)o3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2
• InChI: InChI=1S/C29H31ClFN3O6/c1-37-25-5-2-18-3-7-28(35)32-14-19-10-20(31)13-22(11-19)39-24-8-9-34(15-21-4-6-27(30)40-21)16-23(24)33-29(36)17-38-26(25)12-18/h2,4-6,10-13,23-24H,3,7-9,14-17H2,1H3,(H,32,35)(H,33,36)/t23-,24-/m1/s1
• InChIKey: NTGJAZYLMVKPLM-DNQXCXABSA-N
• XLogP: 3.86
• TPSA: 102.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.03
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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 170506806) is (3R,8R)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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(Cc3ccc(Cl)o3)CC[C@H]1Oc1cc(F)cc(c1)CNC(=O)CC2.

What is the InChIKey of (3R,8R)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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 NTGJAZYLMVKPLM-DNQXCXABSA-N. The full InChI is InChI=1S/C29H31ClFN3O6/c1-37-25-5-2-18-3-7-28(35)32-14-19-10-20(31)13-22(11-19)39-24-8-9-34(15-21-4-6-27(30)40-21)16-23(24)33-29(36)17-38-26(25)12-18/h2,4-6,10-13,23-24H,3,7-9,14-17H2,1H3,(H,32,35)(H,33,36)/t23-,24-/m1/s1.

What are the key properties of (3R,8R)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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 572.03 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-6-[(5-chlorofuran-2-yl)methyl]-25-fluoro-14-methoxy-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 170506806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).