(10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one

C23H22FN3O3S — CID 170346291

IUPAC(10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one
SMILESCC[C@@]1(O)COCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(N)CS3
InChIInChI=1S/C23H22FN3O3S/c1-3-23(29)9-30-7-12-13(23)4-17-20-11(6-27(17)22(12)28)18-15(25)8-31-21-10(2)14(24)5-16(26-20)19(18)21/h4-5,15,29H,3,6-9,25H2,1-2H3/t15?,23-/m1/s1
InChIKeyWRIWYIYPGFLUAF-RYDFDWSBSA-N
MW439.51 g/mol
LogP3.11
Rot. Bonds1

About (10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one

(10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one (PubChem CID 170346291) has the molecular formula C23H22FN3O3S and a molecular weight of 439.51 g/mol. Its IUPAC name is (10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one.

Molecular Properties

Compound Name(10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one
PubChem CID170346291
Molecular FormulaC23H22FN3O3S
Molecular Weight439.51 g/mol
Exact Mass439.14
IUPAC Name(10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one
SMILESCC[C@@]1(O)COCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(N)CS3
InChIInChI=1S/C23H22FN3O3S/c1-3-23(29)9-30-7-12-13(23)4-17-20-11(6-27(17)22(12)28)18-15(25)8-31-21-10(2)14(24)5-16(26-20)19(18)21/h4-5,15,29H,3,6-9,25H2,1-2H3/t15?,23-/m1/s1
InChIKeyWRIWYIYPGFLUAF-RYDFDWSBSA-N
XLogP3.11
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one with MolForge

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Related Compounds

(10S,23R)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(methylamino)-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaene-5,9-dione
CID 170352691
(2R)-N-[(10S,23R)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-2-hydroxypropanamide
CID 170347311
(10S,23S)-23-amino-10-ethyl-18-fluoro-10,21-dihydroxy-19-methyl-8-oxa-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 10813477
(10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-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 170346319
(10S,26S)-26-amino-10-ethyl-10-hydroxy-8,19,21-trioxa-24-thia-4,15-diazaheptacyclo[14.10.1.02,14.04,13.06,11.018,22.023,27]heptacosa-1,6(11),12,14,16,18(22),23(27)-heptaene-5,9-dione
CID 170346980
N-[(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]-1-(hydroxymethyl)cyclobutane-1-carboxamide
CID 170343606
(10S,23S)-23-amino-10-ethyl-18,19-difluoro-10-hydroxy-8-oxa-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 167224062
(10S)-23-amino-10-ethyl-18,19-difluoro-10-hydroxy-8-oxa-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 22873366
23-amino-10-ethyl-18-fluoro-19-methyl-10-nitroso-8-oxa-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 171522594
(10S,23S)-23-amino-19-cyclopropyl-10-ethyl-18-fluoro-10-hydroxy-8-oxa-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 170428688
(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-9-methylidene-10-[(2-methylpropan-2-yl)oxy]-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one
CID 158317582
[(10S,23S)-23-amino-10-ethyl-18-fluoro-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-10-yl] methanesulfonate;dihydrate
CID 87667385

Frequently Asked Questions

What is the IUPAC name of (10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one?
The IUPAC name of (10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one (CID 170346291) is (10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one.
What is the SMILES notation for (10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one?
The canonical SMILES for (10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one is CC[C@@]1(O)COCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(N)CS3.
What is the InChIKey of (10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one?
The InChIKey is WRIWYIYPGFLUAF-RYDFDWSBSA-N. The full InChI is InChI=1S/C23H22FN3O3S/c1-3-23(29)9-30-7-12-13(23)4-17-20-11(6-27(17)22(12)28)18-15(25)8-31-21-10(2)14(24)5-16(26-20)19(18)21/h4-5,15,29H,3,6-9,25H2,1-2H3/t15?,23-/m1/s1.
What are the key properties of (10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one?
(10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one has a molecular weight of 439.51 g/mol, XLogP of 3.11, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-23-amino-10-ethyl-18-fluoro-10-hydroxy-19-methyl-8-oxa-21-thia-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-5-one is sourced from PubChem (CID 170346291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).