2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C29H26F2N4O4 — CID 156548539

About 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 156548539) has the molecular formula C29H26F2N4O4 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-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: 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
• PubChem CID: 156548539
• Molecular Formula: C29H26F2N4O4
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-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(C2c3ccc(F)c(F)c3CN3c4c(cccc42)C2CCCC23)C2COCCN12
• InChI: InChI=1S/C29H26F2N4O4/c30-20-8-7-17-19(24(20)31)13-33-21-6-2-3-15(21)16-4-1-5-18(25(16)33)26(17)35-23-14-39-12-11-32(23)29(38)27-28(37)22(36)9-10-34(27)35/h1,4-5,7-10,15,21,23,26,37H,2-3,6,11-14H2
• InChIKey: JAIJGBGWWYFOJT-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 78.25 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	532.55
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-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 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 156548539) is 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-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 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-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 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-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(C2c3ccc(F)c(F)c3CN3c4c(cccc42)C2CCCC23)C2COCCN12.

What is the InChIKey of 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

The InChIKey is JAIJGBGWWYFOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N4O4/c30-20-8-7-17-19(24(20)31)13-33-21-6-2-3-15(21)16-4-1-5-18(25(16)33)26(17)35-23-14-39-12-11-32(23)29(38)27-28(37)22(36)9-10-34(27)35/h1,4-5,7-10,15,21,23,26,37H,2-3,6,11-14H2.

What are the key properties of 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-yl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?

2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-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 532.55 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(16,17-difluoro-1-azapentacyclo[9.8.1.02,6.07,20.013,18]icosa-7(20),8,10,13(18),14,16-hexaen-12-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 156548539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).