[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate

C25H21F2N3O8 — CID 10143132

IUPAC[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate
SMILESCCC1(OC(=O)CNC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CO)OC(F)(F)O3
InChIInChI=1S/C25H21F2N3O8/c1-3-24(38-20(32)7-28-2)15-5-17-21-12(8-30(17)22(33)14(15)10-35-23(24)34)13(9-31)11-4-18-19(6-16(11)29-21)37-25(26,27)36-18/h4-6,28,31H,3,7-10H2,1-2H3
InChIKeyYKTRXQLQZXMPEC-UHFFFAOYSA-N
MW529.45 g/mol
LogP1.66
Rot. Bonds5

About [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate

[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate (PubChem CID 10143132) has the molecular formula C25H21F2N3O8 and a molecular weight of 529.45 g/mol. Its IUPAC name is [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate.

Molecular Properties

Compound Name[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate
PubChem CID10143132
Molecular FormulaC25H21F2N3O8
Molecular Weight529.45 g/mol
Exact Mass529.13
IUPAC Name[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate
SMILESCCC1(OC(=O)CNC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CO)OC(F)(F)O3
InChIInChI=1S/C25H21F2N3O8/c1-3-24(38-20(32)7-28-2)15-5-17-21-12(8-30(17)22(33)14(15)10-35-23(24)34)13(9-31)11-4-18-19(6-16(11)29-21)37-25(26,27)36-18/h4-6,28,31H,3,7-10H2,1-2H3
InChIKeyYKTRXQLQZXMPEC-UHFFFAOYSA-N
XLogP1.66
TPSA138.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.45
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate with MolForge

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Related Compounds

[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 3-aminopropanoate
CID 10230147
[(19S)-19-ethyl-10-(hydroxymethyl)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 5-bromopentanoate
CID 58869994
[(19S)-10,19-diethyl-7-hydroxy-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] 2-(propanoylamino)acetate;molecular hydrogen
CID 143734630
[(19S)-10,19-diethyl-7-hydroxy-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] hydrogen carbonate
CID 126663211
(18S)-18-ethyl-2-[(4-methylpiperazin-1-yl)methyl]-18-prop-1-en-2-yloxy-6,9,20-trioxa-13,24-diazahexacyclo[12.11.0.03,12.05,10.015,24.017,22]pentacosa-1,3,5(10),11,13,15,17(22)-heptaene-19,23-dione
CID 170724276
[(19R)-10,19-diethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] acetate
CID 167261096
[(19S)-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-19-yl] 2-[[2-[[2-(methylamino)acetyl]amino]acetyl]amino]acetate
CID 58960513
[(19S)-10,19-diethyl-7-hydroxy-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-oxohexanoate
CID 58387812
(10,19-diethyl-7-hydroxy-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) carbonochloridate
CID 90191282
[(19S)-10,19-diethyl-7-hydroxy-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] carbamate
CID 139468397
[(19S)-19-dodecanoyloxy-10,19-diethyl-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-7-yl] dodecanoate
CID 11181807
[(19S)-10,19-diethyl-7-hydroxy-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] 2-[(4-methylphenyl)methoxycarbonylamino]acetate
CID 59758183

Frequently Asked Questions

What is the IUPAC name of [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate?
The IUPAC name of [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate (CID 10143132) is [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate.
What is the SMILES notation for [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate?
The canonical SMILES for [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate is CCC1(OC(=O)CNC)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CO)OC(F)(F)O3.
What is the InChIKey of [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate?
The InChIKey is YKTRXQLQZXMPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O8/c1-3-24(38-20(32)7-28-2)15-5-17-21-12(8-30(17)22(33)14(15)10-35-23(24)34)13(9-31)11-4-18-19(6-16(11)29-21)37-25(26,27)36-18/h4-6,28,31H,3,7-10H2,1-2H3.
What are the key properties of [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate?
[5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate has a molecular weight of 529.45 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethyl-19,19-difluoro-14-(hydroxymethyl)-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15,17(21),22-heptaen-5-yl] 2-(methylamino)acetate is sourced from PubChem (CID 10143132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).