[(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate

C23H19FN4O7S — CID 170076882

IUPAC[(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate
SMILESCC[C@@]1(OC(=O)NS)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NC)c(F)cc3nc2-1
InChIInChI=1S/C23H19FN4O7S/c1-3-23(35-22(32)27-36)13-6-16-18-11(8-28(16)19(29)12(13)9-33-20(23)30)4-10-5-17(34-21(31)25-2)14(24)7-15(10)26-18/h4-7,36H,3,8-9H2,1-2H3,(H,25,31)(H,27,32)/t23-/m0/s1
InChIKeyVIKXZIYMFYWKLH-QHCPKHFHSA-N
MW514.49 g/mol
LogP2.52
Rot. Bonds3

About [(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate

[(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate (PubChem CID 170076882) has the molecular formula C23H19FN4O7S and a molecular weight of 514.49 g/mol. Its IUPAC name is [(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate.

Molecular Properties

Compound Name[(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate
PubChem CID170076882
Molecular FormulaC23H19FN4O7S
Molecular Weight514.49 g/mol
Exact Mass514.10
IUPAC Name[(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate
SMILESCC[C@@]1(OC(=O)NS)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NC)c(F)cc3nc2-1
InChIInChI=1S/C23H19FN4O7S/c1-3-23(35-22(32)27-36)13-6-16-18-11(8-28(16)19(29)12(13)9-33-20(23)30)4-10-5-17(34-21(31)25-2)14(24)7-15(10)26-18/h4-7,36H,3,8-9H2,1-2H3,(H,25,31)(H,27,32)/t23-/m0/s1
InChIKeyVIKXZIYMFYWKLH-QHCPKHFHSA-N
XLogP2.52
TPSA137.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.49
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate with MolForge

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Related Compounds

[(19S)-19-ethyl-6-fluoro-7-(methylcarbamoyloxy)-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] propanoate
CID 170069187
[(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(propan-2-ylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate
CID 170069135
[(19S)-19-ethyl-7-(methylcarbamoyloxy)-14,18-dioxo-6-(trifluoromethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] N-ethylcarbamate
CID 170076883
[(19S)-19-benzoyloxy-19-ethyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] benzoate
CID 11284544
(5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl) 2-aminoacetate;hydrochloride
CID 45261084
[(5S)-5-ethyl-6,10-dioxo-7,18,20-trioxa-11,24-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,21]tetracosa-1(13),2,4(9),14,16,21,23-heptaen-5-yl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 146609326
[(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-acetamidoacetate
CID 11719289
[(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-[[(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]oxy]-2-oxoethoxy]ethoxy]acetate
CID 10463223
[(19S)-19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl] pentanoate
CID 118246578
(19-ethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl) 2-aminopropanoate
CID 123382119
[(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-sulfanylethyl carbonate
CID 148765894
(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) (2S)-2-aminopropanoate
CID 174382040

Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate?
The IUPAC name of [(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate (CID 170076882) is [(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate.
What is the SMILES notation for [(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate?
The canonical SMILES for [(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate is CC[C@@]1(OC(=O)NS)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NC)c(F)cc3nc2-1.
What is the InChIKey of [(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate?
The InChIKey is VIKXZIYMFYWKLH-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H19FN4O7S/c1-3-23(35-22(32)27-36)13-6-16-18-11(8-28(16)19(29)12(13)9-33-20(23)30)4-10-5-17(34-21(31)25-2)14(24)7-15(10)26-18/h4-7,36H,3,8-9H2,1-2H3,(H,25,31)(H,27,32)/t23-/m0/s1.
What are the key properties of [(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate?
[(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate has a molecular weight of 514.49 g/mol, XLogP of 2.52, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-19-ethyl-6-fluoro-14,18-dioxo-19-(sulfanylcarbamoyloxy)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-7-yl] N-methylcarbamate is sourced from PubChem (CID 170076882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).