(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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

C23H22FN3O5S — CID 172508350

IUPAC(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c([S@@](C)=O)cc1c2[C@H](C)N
InChIInChI=1S/C23H22FN3O5S/c1-4-23(30)14-6-17-20-12(8-27(17)21(28)13(14)9-32-22(23)29)19(10(2)25)11-5-18(33(3)31)15(24)7-16(11)26-20/h5-7,10,30H,4,8-9,25H2,1-3H3/t10-,23-,33+/m0/s1
InChIKeyOLIDRRZRXXBGSW-BFDRMBTJSA-N
MW471.51 g/mol
LogP1.98
Rot. Bonds3

About (19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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

(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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 (PubChem CID 172508350) has the molecular formula C23H22FN3O5S and a molecular weight of 471.51 g/mol. Its IUPAC name is (19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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.

Molecular Properties

Compound Name(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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
PubChem CID172508350
Molecular FormulaC23H22FN3O5S
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c([S@@](C)=O)cc1c2[C@H](C)N
InChIInChI=1S/C23H22FN3O5S/c1-4-23(30)14-6-17-20-12(8-27(17)21(28)13(14)9-32-22(23)29)19(10(2)25)11-5-18(33(3)31)15(24)7-16(11)26-20/h5-7,10,30H,4,8-9,25H2,1-3H3/t10-,23-,33+/m0/s1
InChIKeyOLIDRRZRXXBGSW-BFDRMBTJSA-N
XLogP1.98
TPSA124.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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 with MolForge

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Related Compounds

(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6,7-difluoro-19-hydroxy-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 172508450
(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-10-[(1R)-1-piperidin-1-ylethyl]-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 172508534
(19S)-10-[(2S)-2-aminopropyl]-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
CID 172508576
(19S)-19-ethyl-6-fluoro-19-hydroxy-10-[(1S)-1-(2-hydroxyethylamino)ethyl]-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 172508639
(5S)-5-ethyl-5-hydroxy-14-propan-2-yl-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-heptaene-6,10-dione
CID 139571743
(19S)-10-[(1R)-1-(3,9-diazaspiro[5.5]undecan-3-yl)ethyl]-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
CID 172508425
N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-2-hydroxyacetamide
CID 172508330
(19S)-10-[(1S)-1-[2-(dimethylamino)ethylamino]ethyl]-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
CID 172508427
(2R)-N-[(1S)-1-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-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-10-yl]ethyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 172508445
N-[[(19S)-19-ethyl-6-fluoro-19-hydroxy-18-methylidene-7-[(R)-methylsulfinyl]-14-oxo-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-10-yl]methyl]-2-hydroxyacetamide
CID 162053363
5-ethyl-5-hydroxy-14-methyl-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-heptaene-6,10-dione
CID 19608474
(19S)-19-ethyl-7,19-dihydroxy-10-[(1R)-1-hydroxyethyl]-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 172508486

Frequently Asked Questions

What is the IUPAC name of (19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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?
The IUPAC name of (19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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 172508350) is (19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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.
What is the SMILES notation for (19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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?
The canonical SMILES for (19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c([S@@](C)=O)cc1c2[C@H](C)N.
What is the InChIKey of (19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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?
The InChIKey is OLIDRRZRXXBGSW-BFDRMBTJSA-N. The full InChI is InChI=1S/C23H22FN3O5S/c1-4-23(30)14-6-17-20-12(8-27(17)21(28)13(14)9-32-22(23)29)19(10(2)25)11-5-18(33(3)31)15(24)7-16(11)26-20/h5-7,10,30H,4,8-9,25H2,1-3H3/t10-,23-,33+/m0/s1.
What are the key properties of (19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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?
(19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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 has a molecular weight of 471.51 g/mol, XLogP of 1.98, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-10-[(1S)-1-aminoethyl]-19-ethyl-6-fluoro-19-hydroxy-7-[(R)-methylsulfinyl]-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 is sourced from PubChem (CID 172508350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).