(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

C22H18FN3O4S — CID 170346319

IUPAC(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)cc3c1c2C(N)CS3
InChIInChI=1S/C22H18FN3O4S/c1-2-22(29)12-5-15-19-10(6-26(15)20(27)11(12)7-30-21(22)28)17-13(24)8-31-16-4-9(23)3-14(25-19)18(16)17/h3-5,13,29H,2,6-8,24H2,1H3/t13?,22-/m0/s1
InChIKeyNJJDRVXDFARMFR-OGDGHAERSA-N
MW439.47 g/mol
LogP2.32
Rot. Bonds1

About (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

(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 (PubChem CID 170346319) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID170346319
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name(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
SMILESCC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)cc3c1c2C(N)CS3
InChIInChI=1S/C22H18FN3O4S/c1-2-22(29)12-5-15-19-10(6-26(15)20(27)11(12)7-30-21(22)28)17-13(24)8-31-16-4-9(23)3-14(25-19)18(16)17/h3-5,13,29H,2,6-8,24H2,1H3/t13?,22-/m0/s1
InChIKeyNJJDRVXDFARMFR-OGDGHAERSA-N
XLogP2.32
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(10S)-23-amino-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 15334829
(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
(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-18,19-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
(10S)-21-amino-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;hydrochloride
CID 70153985
(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,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,23R)-23-amino-18-chloro-10-ethyl-10-hydroxy-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 170439952
CID 174152229
CID 174152229
(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
(10S)-23-amino-10-ethyl-10,19-dihydroxy-8-oxa-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;hydrochloride
CID 70164422
(10S)-10-ethyl-18-fluoro-10,19,23-trihydroxy-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 176814566

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)cc3c1c2C(N)CS3.
What is the InChIKey of (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?
The InChIKey is NJJDRVXDFARMFR-OGDGHAERSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-2-22(29)12-5-15-19-10(6-26(15)20(27)11(12)7-30-21(22)28)17-13(24)8-31-16-4-9(23)3-14(25-19)18(16)17/h3-5,13,29H,2,6-8,24H2,1H3/t13?,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 439.47 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 170346319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).