[(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium

C27H26F4N3O4+ — CID 10052790

IUPAC[(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C[N+](C)(C)C)c3c1c2C(F)(F)C(F)(F)C3
InChIInChI=1S/C27H26F4N3O4/c1-5-25(37)17-8-19-22-15(10-33(19)23(35)16(17)12-38-24(25)36)21-20-14(9-26(28,29)27(21,30)31)13(11-34(2,3)4)6-7-18(20)32-22/h6-8,37H,5,9-12H2,1-4H3/q+1/t25-/m0/s1
InChIKeyORDQKWDOGLQGPP-VWLOTQADSA-N
MW532.51 g/mol
LogP3.57
Rot. Bonds3

About [(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium

[(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium (PubChem CID 10052790) has the molecular formula C27H26F4N3O4+ and a molecular weight of 532.51 g/mol. Its IUPAC name is [(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium.

Molecular Properties

Compound Name[(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium
PubChem CID10052790
Molecular FormulaC27H26F4N3O4+
Molecular Weight532.51 g/mol
Exact Mass532.19
IUPAC Name[(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C[N+](C)(C)C)c3c1c2C(F)(F)C(F)(F)C3
InChIInChI=1S/C27H26F4N3O4/c1-5-25(37)17-8-19-22-15(10-33(19)23(35)16(17)12-38-24(25)36)21-20-14(9-26(28,29)27(21,30)31)13(11-34(2,3)4)6-7-18(20)32-22/h6-8,37H,5,9-12H2,1-4H3/q+1/t25-/m0/s1
InChIKeyORDQKWDOGLQGPP-VWLOTQADSA-N
XLogP3.57
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium with MolForge

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Related Compounds

19-(aminomethyl)-10-ethyl-10-hydroxy-8,21-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 15045597
(19S)-19-ethyl-19-hydroxy-7,8,10-trimethyl-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 54005453
19-ethyl-19-hydroxy-8,10-dimethyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 10429595
8-chloro-10,19-diethyl-19-hydroxy-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 76510529
(10S)-10-ethyl-10-hydroxy-8,22-dioxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 10023268
(19S)-10-(aminomethyl)-19-ethyl-8-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 172570658
(19S)-10-(chloromethyl)-19-ethyl-8-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 172570675
(10S)-10,23-diethyl-10-hydroxy-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9,22-trione
CID 21054581
(19S)-19-ethyl-7,19-dihydroxy-10-[hydroxy(dimethyl)silyl]-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 140887209
(19S)-19-ethyl-19-hydroxy-8-propan-2-yl-10-trimethylsilyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
CID 11465396
(10S)-10-ethyl-10-hydroxy-19-(methylaminomethyl)-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaene-5,9-dione
CID 15045592
N-[[(19S)-10,19-diethyl-7,19-dihydroxy-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-8-yl]methyl]acetamide
CID 54761283

Frequently Asked Questions

What is the IUPAC name of [(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium?
The IUPAC name of [(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium (CID 10052790) is [(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium.
What is the SMILES notation for [(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium?
The canonical SMILES for [(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(C[N+](C)(C)C)c3c1c2C(F)(F)C(F)(F)C3.
What is the InChIKey of [(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium?
The InChIKey is ORDQKWDOGLQGPP-VWLOTQADSA-N. The full InChI is InChI=1S/C27H26F4N3O4/c1-5-25(37)17-8-19-22-15(10-33(19)23(35)16(17)12-38-24(25)36)21-20-14(9-26(28,29)27(21,30)31)13(11-34(2,3)4)6-7-18(20)32-22/h6-8,37H,5,9-12H2,1-4H3/q+1/t25-/m0/s1.
What are the key properties of [(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium?
[(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium has a molecular weight of 532.51 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(10S)-10-ethyl-22,22,23,23-tetrafluoro-10-hydroxy-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19-heptaen-19-yl]methyl-trimethylazanium is sourced from PubChem (CID 10052790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).