(3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C28H22F2N4O5 — CID 156547925

About (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 156547925) has the molecular formula C28H22F2N4O5 and a molecular weight of 532.50 g/mol. Its IUPAC name is (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

• Compound Name: (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 156547925
• Molecular Formula: C28H22F2N4O5
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.16
• IUPAC Name: (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• SMILES: O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccc(F)c(F)c3CN3C(=O)C4(CC4)c4cccc2c43)[C@@H]2COCCN12
• InChI: InChI=1S/C28H22F2N4O5/c29-18-5-4-14-16(21(18)30)12-32-23-15(2-1-3-17(23)28(7-8-28)27(32)38)22(14)34-20-13-39-11-10-31(20)26(37)24-25(36)19(35)6-9-33(24)34/h1-6,9,20,22,36H,7-8,10-13H2/t20-,22-/m1/s1
• InChIKey: CZXDZJUGNPHJQQ-IFMALSPDSA-N
• XLogP: 2.26
• TPSA: 95.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The IUPAC name of (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 156547925) is (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

What is the SMILES notation for (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The canonical SMILES for (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccc(F)c(F)c3CN3C(=O)C4(CC4)c4cccc2c43)[C@@H]2COCCN12.

What is the InChIKey of (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is CZXDZJUGNPHJQQ-IFMALSPDSA-N. The full InChI is InChI=1S/C28H22F2N4O5/c29-18-5-4-14-16(21(18)30)12-32-23-15(2-1-3-17(23)28(7-8-28)27(32)38)22(14)34-20-13-39-11-10-31(20)26(37)24-25(36)19(35)6-9-33(24)34/h1-6,9,20,22,36H,7-8,10-13H2/t20-,22-/m1/s1.

What are the key properties of (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

(3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 532.50 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-[(2R)-6,7-difluoro-11-oxospiro[10-azatetracyclo[8.6.1.03,8.013,17]heptadeca-1(17),3(8),4,6,13,15-hexaene-12,1'-cyclopropane]-2-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 156547925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).