(19S)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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

C27H29FN6O4 — CID 172620111

About (19S)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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 172620111) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is (19S)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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: 172620111
• Molecular Formula: C27H29FN6O4
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.22
• IUPAC Name: (19S)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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)cc1c2CN1C=C(C(C)(C)N)NN1
• InChI: InChI=1S/C27H29FN6O4/c1-5-27(37)18-7-21-23-16(10-34(21)24(35)17(18)12-38-25(27)36)15(9-33-11-22(31-32-33)26(3,4)29)14-6-13(2)19(28)8-20(14)30-23/h6-8,11,31-32,37H,5,9-10,12,29H2,1-4H3/t27-/m0/s1
• InChIKey: ZHLHUKIJTSYCGC-MHZLTWQESA-N
• XLogP: 1.93
• TPSA: 134.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (19S)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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 172620111) is (19S)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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)cc1c2CN1C=C(C(C)(C)N)NN1.

What is the InChIKey of (19S)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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 ZHLHUKIJTSYCGC-MHZLTWQESA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-5-27(37)18-7-21-23-16(10-34(21)24(35)17(18)12-38-25(27)36)15(9-33-11-22(31-32-33)26(3,4)29)14-6-13(2)19(28)8-20(14)30-23/h6-8,11,31-32,37H,5,9-10,12,29H2,1-4H3/t27-/m0/s1.

What are the key properties of (19S)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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 520.57 g/mol, XLogP of 1.93, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-10-[[5-(2-aminopropan-2-yl)-1,2-dihydrotriazol-3-yl]methyl]-19-ethyl-6-fluoro-19-hydroxy-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 172620111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).