(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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

C31H27FN6O4 — CID 172619960

About (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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 172619960) has the molecular formula C31H27FN6O4 and a molecular weight of 566.59 g/mol. Its IUPAC name is (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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: 172619960
• Molecular Formula: C31H27FN6O4
• Molecular Weight: 566.59 g/mol
• Exact Mass: 566.21
• IUPAC Name: (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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)cc1c2Cn1cc(-c2ccc(NC)cc2)nn1
• InChI: InChI=1S/C31H27FN6O4/c1-4-31(41)23-10-27-28-21(13-38(27)29(39)22(23)15-42-30(31)40)20(19-9-16(2)24(32)11-25(19)34-28)12-37-14-26(35-36-37)17-5-7-18(33-3)8-6-17/h5-11,14,33,41H,4,12-13,15H2,1-3H3/t31-/m0/s1
• InChIKey: MNVUPHQSIIBFNF-HKBQPEDESA-N
• XLogP: 3.88
• TPSA: 124.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.59
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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 172619960) is (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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)cc1c2Cn1cc(-c2ccc(NC)cc2)nn1.

What is the InChIKey of (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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 MNVUPHQSIIBFNF-HKBQPEDESA-N. The full InChI is InChI=1S/C31H27FN6O4/c1-4-31(41)23-10-27-28-21(13-38(27)29(39)22(23)15-42-30(31)40)20(19-9-16(2)24(32)11-25(19)34-28)12-37-14-26(35-36-37)17-5-7-18(33-3)8-6-17/h5-11,14,33,41H,4,12-13,15H2,1-3H3/t31-/m0/s1.

What are the key properties of (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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 566.59 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[[4-[4-(methylamino)phenyl]triazol-1-yl]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 172619960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).