(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

C29H30FN3O6 — CID 169192595

About (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione

(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (PubChem CID 169192595) has the molecular formula C29H30FN3O6 and a molecular weight of 535.57 g/mol. Its IUPAC name is (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

Molecular Properties

• Compound Name: (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• PubChem CID: 169192595
• Molecular Formula: C29H30FN3O6
• Molecular Weight: 535.57 g/mol
• Exact Mass: 535.21
• IUPAC Name: (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CN1CC2CCC1(CO)CO2
• InChI: InChI=1S/C29H30FN3O6/c1-3-29(37)21-7-24-25-19(11-33(24)26(35)20(21)12-38-27(29)36)18(17-6-15(2)22(30)8-23(17)31-25)10-32-9-16-4-5-28(32,13-34)14-39-16/h6-8,16,34,37H,3-5,9-14H2,1-2H3/t16?,28?,29-/m0/s1
• InChIKey: GNFCNYXJYYWNIZ-BKCIKAJISA-N
• XLogP: 2.25
• TPSA: 114.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.57
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The IUPAC name of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione (CID 169192595) is (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione.

What is the SMILES notation for (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The canonical SMILES for (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CN1CC2CCC1(CO)CO2.

What is the InChIKey of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

The InChIKey is GNFCNYXJYYWNIZ-BKCIKAJISA-N. The full InChI is InChI=1S/C29H30FN3O6/c1-3-29(37)21-7-24-25-19(11-33(24)26(35)20(21)12-38-27(29)36)18(17-6-15(2)22(30)8-23(17)31-25)10-32-9-16-4-5-28(32,13-34)14-39-16/h6-8,16,34,37H,3-5,9-14H2,1-2H3/t16?,28?,29-/m0/s1.

What are the key properties of (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione?

(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione has a molecular weight of 535.57 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-19-ethyl-6-fluoro-19-hydroxy-10-[[4-(hydroxymethyl)-2-oxa-5-azabicyclo[2.2.2]octan-5-yl]methyl]-7-methyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione is sourced from PubChem (CID 169192595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).