[(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate

C26H23F3N4O7 — CID 170076883

About [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate

[(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate (PubChem CID 170076883) has the molecular formula C26H23F3N4O7 and a molecular weight of 560.49 g/mol. Its IUPAC name is [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate
• PubChem CID: 170076883
• Molecular Formula: C26H23F3N4O7
• Molecular Weight: 560.49 g/mol
• Exact Mass: 560.15
• IUPAC Name: [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate
• SMILES: CCNC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NC)c(C(F)(F)F)cc3nc2-1
• InChI: InChI=1S/C26H23F3N4O7/c1-4-25(40-24(37)31-5-2)15-9-18-20-13(10-33(18)21(34)14(15)11-38-22(25)35)6-12-7-19(39-23(36)30-3)16(26(27,28)29)8-17(12)32-20/h6-9H,4-5,10-11H2,1-3H3,(H,30,36)(H,31,37)/t25-/m0/s1
• InChIKey: GSKBTBLRQGTPLF-VWLOTQADSA-N
• XLogP: 3.57
• TPSA: 137.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.49
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate?

The IUPAC name of [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate (CID 170076883) is [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate.

What is the SMILES notation for [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate?

The canonical SMILES for [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate is CCNC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NC)c(C(F)(F)F)cc3nc2-1.

What is the InChIKey of [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate?

The InChIKey is GSKBTBLRQGTPLF-VWLOTQADSA-N. The full InChI is InChI=1S/C26H23F3N4O7/c1-4-25(40-24(37)31-5-2)15-9-18-20-13(10-33(18)21(34)14(15)11-38-22(25)35)6-12-7-19(39-23(36)30-3)16(26(27,28)29)8-17(12)32-20/h6-9H,4-5,10-11H2,1-3H3,(H,30,36)(H,31,37)/t25-/m0/s1.

What are the key properties of [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate?

[(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate has a molecular weight of 560.49 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate is sourced from PubChem (CID 170076883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).