[(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

C25H22FN3O7 — CID 170069187

IUPAC[(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
SMILESCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NC)c(F)cc3nc2-1
InChIInChI=1S/C25H22FN3O7/c1-4-20(30)36-25(5-2)15-8-18-21-13(10-29(18)22(31)14(15)11-34-23(25)32)6-12-7-19(35-24(33)27-3)16(26)9-17(12)28-21/h6-9H,4-5,10-11H2,1-3H3,(H,27,33)/t25-/m0/s1
InChIKeyLZGNIOSTNBCTSN-VWLOTQADSA-N
MW495.46 g/mol
LogP2.90
Rot. Bonds4

About [(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

[(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 (PubChem CID 170069187) has the molecular formula C25H22FN3O7 and a molecular weight of 495.46 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID170069187
Molecular FormulaC25H22FN3O7
Molecular Weight495.46 g/mol
Exact Mass495.14
IUPAC Name[(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
SMILESCCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NC)c(F)cc3nc2-1
InChIInChI=1S/C25H22FN3O7/c1-4-20(30)36-25(5-2)15-8-18-21-13(10-29(18)22(31)14(15)11-34-23(25)32)6-12-7-19(35-24(33)27-3)16(26)9-17(12)28-21/h6-9H,4-5,10-11H2,1-3H3,(H,27,33)/t25-/m0/s1
InChIKeyLZGNIOSTNBCTSN-VWLOTQADSA-N
XLogP2.90
TPSA125.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

[(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
[(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
(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-[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
[(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-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58960529
[(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] 4-bromobutanoate
CID 16662974
[(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)-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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC(=O)NC)c(F)cc3nc2-1.
What is the InChIKey of [(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?
The InChIKey is LZGNIOSTNBCTSN-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22FN3O7/c1-4-20(30)36-25(5-2)15-8-18-21-13(10-29(18)22(31)14(15)11-34-23(25)32)6-12-7-19(35-24(33)27-3)16(26)9-17(12)28-21/h6-9H,4-5,10-11H2,1-3H3,(H,27,33)/t25-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 495.46 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 170069187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).