(10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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

C28H28FN3O4 — CID 167048538

IUPAC(10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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
SMILESCc1c(F)cc2nc3c(c4c2c1CC[C@@H]4N)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CCC1CCC1
InChIInChI=1S/C28H28FN3O4/c1-13-15-5-6-20(30)23-16-11-32-22(25(16)31-21(24(15)23)10-19(13)29)9-18-17(26(32)33)12-36-27(34)28(18,35)8-7-14-3-2-4-14/h9-10,14,20,35H,2-8,11-12,30H2,1H3/t20-,28-/m0/s1
InChIKeyGWJWHBPQHZAUOC-MMTVBGGISA-N
MW489.55 g/mol
LogP3.64
Rot. Bonds3

About (10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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

(10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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 (PubChem CID 167048538) has the molecular formula C28H28FN3O4 and a molecular weight of 489.55 g/mol. Its IUPAC name is (10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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.

Molecular Properties

Compound Name(10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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
PubChem CID167048538
Molecular FormulaC28H28FN3O4
Molecular Weight489.55 g/mol
Exact Mass489.21
IUPAC Name(10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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
SMILESCc1c(F)cc2nc3c(c4c2c1CC[C@@H]4N)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CCC1CCC1
InChIInChI=1S/C28H28FN3O4/c1-13-15-5-6-20(30)23-16-11-32-22(25(16)31-21(24(15)23)10-19(13)29)9-18-17(26(32)33)12-36-27(34)28(18,35)8-7-14-3-2-4-14/h9-10,14,20,35H,2-8,11-12,30H2,1H3/t20-,28-/m0/s1
InChIKeyGWJWHBPQHZAUOC-MMTVBGGISA-N
XLogP3.64
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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 with MolForge

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Related Compounds

(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,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
(23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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 167050521
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
CID 174152229
CID 174152229
CID 174260907
CID 174260907
(10S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-23-(propan-2-ylamino)-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 139294937
N-[(10S,23S)-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-10-propyl-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-23-yl]-1-hydroxycyclobutane-1-carboxamide
CID 166850127
[(10S)-10-ethyl-18-fluoro-10-hydroxy-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-23-yl]methylcarbamic acid
CID 170428702
(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

Frequently Asked Questions

What is the IUPAC name of (10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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?
The IUPAC name of (10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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 167048538) is (10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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.
What is the SMILES notation for (10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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?
The canonical SMILES for (10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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 is Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4N)Cn1c-3cc2c(c1=O)COC(=O)[C@]2(O)CCC1CCC1.
What is the InChIKey of (10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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?
The InChIKey is GWJWHBPQHZAUOC-MMTVBGGISA-N. The full InChI is InChI=1S/C28H28FN3O4/c1-13-15-5-6-20(30)23-16-11-32-22(25(16)31-21(24(15)23)10-19(13)29)9-18-17(26(32)33)12-36-27(34)28(18,35)8-7-14-3-2-4-14/h9-10,14,20,35H,2-8,11-12,30H2,1H3/t20-,28-/m0/s1.
What are the key properties of (10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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?
(10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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 has a molecular weight of 489.55 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,23S)-23-amino-10-(2-cyclobutylethyl)-18-fluoro-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 is sourced from PubChem (CID 167048538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).