[(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate

C33H29F3N4O8 — CID 178152954

About [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate

[(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate (PubChem CID 178152954) has the molecular formula C33H29F3N4O8 and a molecular weight of 666.61 g/mol. Its IUPAC name is [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate.

Molecular Properties

• Compound Name: [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate
• PubChem CID: 178152954
• Molecular Formula: C33H29F3N4O8
• Molecular Weight: 666.61 g/mol
• Exact Mass: 666.19
• IUPAC Name: [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate
• SMILES: CC[C@@]1(OC(=O)OC2=CCC(C)([N+](=O)[O-])C=C2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CN1CC(F)(F)C1
• InChI: InChI=1S/C33H29F3N4O8/c1-4-33(48-30(43)47-18-5-7-31(3,8-6-18)40(44)45)23-10-26-27-21(13-39(26)28(41)22(23)14-46-29(33)42)20(12-38-15-32(35,36)16-38)19-9-17(2)24(34)11-25(19)37-27/h5-7,9-11H,4,8,12-16H2,1-3H3/t31?,33-/m0/s1
• InChIKey: HECXZDZMASMWOB-STJUJJKNSA-N
• XLogP: 5.02
• TPSA: 143.10 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.61
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate?

The IUPAC name of [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate (CID 178152954) is [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate.

What is the SMILES notation for [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate?

The canonical SMILES for [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate is CC[C@@]1(OC(=O)OC2=CCC(C)([N+](=O)[O-])C=C2)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)cc1c2CN1CC(F)(F)C1.

What is the InChIKey of [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate?

The InChIKey is HECXZDZMASMWOB-STJUJJKNSA-N. The full InChI is InChI=1S/C33H29F3N4O8/c1-4-33(48-30(43)47-18-5-7-31(3,8-6-18)40(44)45)23-10-26-27-21(13-39(26)28(41)22(23)14-46-29(33)42)20(12-38-15-32(35,36)16-38)19-9-17(2)24(34)11-25(19)37-27/h5-7,9-11H,4,8,12-16H2,1-3H3/t31?,33-/m0/s1.

What are the key properties of [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate?

[(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate has a molecular weight of 666.61 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10-[(3,3-difluoroazetidin-1-yl)methyl]-19-ethyl-6-fluoro-7-methyl-14,18-dioxo-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)-heptaen-19-yl] (4-methyl-4-nitrocyclohexa-1,5-dien-1-yl) carbonate is sourced from PubChem (CID 178152954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).