(19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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

C22H18F3N3O4S — CID 170219019

IUPAC(19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(SC(F)(F)F)cc1c2CN
InChIInChI=1S/C22H18F3N3O4S/c1-2-21(31)15-6-17-18-13(8-28(17)19(29)14(15)9-32-20(21)30)12(7-26)11-5-10(33-22(23,24)25)3-4-16(11)27-18/h3-6,31H,2,7-9,26H2,1H3/t21-/m0/s1
InChIKeyHOAKYAUMJKIFOD-NRFANRHFSA-N
MW477.46 g/mol
LogP3.15
Rot. Bonds3

About (19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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 170219019) has the molecular formula C22H18F3N3O4S and a molecular weight of 477.46 g/mol. Its IUPAC name is (19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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 CID170219019
Molecular FormulaC22H18F3N3O4S
Molecular Weight477.46 g/mol
Exact Mass477.10
IUPAC Name(19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccc(SC(F)(F)F)cc1c2CN
InChIInChI=1S/C22H18F3N3O4S/c1-2-21(31)15-6-17-18-13(8-28(17)19(29)14(15)9-32-20(21)30)12(7-26)11-5-10(33-22(23,24)25)3-4-16(11)27-18/h3-6,31H,2,7-9,26H2,1H3/t21-/m0/s1
InChIKeyHOAKYAUMJKIFOD-NRFANRHFSA-N
XLogP3.15
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.46
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7,19-dioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione
CID 165141183
[(19S)-10,19-diethyl-19-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-7-yl]boronic acid
CID 77107945
(19S)-10-(aminomethyl)-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;2,2,2-trifluoroacetic acid
CID 169450518
(19S)-7-[[(19S)-10,19-diethyl-19-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-7-yl]peroxy]-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 155779325
4-[(10,19-diethyl-19-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-7-yl)oxysulfanyl]benzoic acid
CID 126639829
(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
7-tert-butylperoxy-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 118888834
(7S)-16-(aminomethyl)-7-ethyl-7-hydroxy-9,26-dioxa-2,13-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),15,18,20,22,24,27-decaene-8,12-dione
CID 170214645
(19S)-8-(aminomethyl)-19-ethyl-7,19-dihydroxy-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 56602815
(19S)-10,19-diethyl-19-hydroxy-7-phosphanyloxy-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 155483007
(19S)-10,19-diethyl-19-hydroxy-7-methoxy-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 11133259
(5S)-14-(aminomethyl)-5-ethyl-5-hydroxy-7-oxa-20-thia-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(24),2,4(9),13,15(23),16,21-heptaene-6,10-dione
CID 165141105

Frequently Asked Questions

What is the IUPAC name of (19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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 170219019) is (19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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-1nc1ccc(SC(F)(F)F)cc1c2CN.
What is the InChIKey of (19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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 HOAKYAUMJKIFOD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H18F3N3O4S/c1-2-21(31)15-6-17-18-13(8-28(17)19(29)14(15)9-32-20(21)30)12(7-26)11-5-10(33-22(23,24)25)3-4-16(11)27-18/h3-6,31H,2,7-9,26H2,1H3/t21-/m0/s1.
What are the key properties of (19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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 477.46 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10-(aminomethyl)-19-ethyl-19-hydroxy-7-(trifluoromethylsulfanyl)-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 170219019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).