(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

C28H28FN3O3 — CID 167050521

IUPAC(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
SMILESCc1c(F)cc2nc3c(c4c2c1CC[C@@H]4N)Cn1c-3cc2c(c1=O)COC(=O)C2CCC1CCC1
InChIInChI=1S/C28H28FN3O3/c1-13-15-7-8-21(30)24-18-11-32-23(26(18)31-22(25(15)24)10-20(13)29)9-17-16(6-5-14-3-2-4-14)28(34)35-12-19(17)27(32)33/h9-10,14,16,21H,2-8,11-12,30H2,1H3/t16?,21-/m0/s1
InChIKeyLFFAYTUVLXOQIA-MRNPHLECSA-N
MW473.55 g/mol
LogP4.54
Rot. Bonds3

About (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

(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 (PubChem CID 167050521) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID167050521
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name(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
SMILESCc1c(F)cc2nc3c(c4c2c1CC[C@@H]4N)Cn1c-3cc2c(c1=O)COC(=O)C2CCC1CCC1
InChIInChI=1S/C28H28FN3O3/c1-13-15-7-8-21(30)24-18-11-32-23(26(18)31-22(25(15)24)10-20(13)29)9-17-16(6-5-14-3-2-4-14)28(34)35-12-19(17)27(32)33/h9-10,14,16,21H,2-8,11-12,30H2,1H3/t16?,21-/m0/s1
InChIKeyLFFAYTUVLXOQIA-MRNPHLECSA-N
XLogP4.54
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(10S,23S)-23-amino-18-fluoro-19-methyl-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)-heptaene-5,9-dione
CID 154980866
(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
10-ethyl-18-fluoro-19,23-dimethyl-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 178152592
10-ethyl-18-fluoro-23-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;formamide
CID 163276390
ethyl N-[(10R,23S)-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-23-yl]carbamate
CID 170117517
18-fluoro-10-hydroxy-23-(hydroxymethyl)-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 170751537
22-amino-18-fluoro-10-hydroxy-19-methyl-8-oxa-4,15-diazahexacyclo[14.6.1.02,14.04,13.06,11.020,23]tricosa-1,6(11),12,14,16,18,20(23)-heptaene-5,9-dione;ethane
CID 166490430
N-(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-23-yl)methanethioamide
CID 171559041
(10S,23S)-18-fluoro-10-hydroxy-19-methyl-23-[2-(methylamino)ethyl]-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 170751696
ethane;(23S)-18-fluoro-10-hydroxy-19,23-dimethyl-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 176995303
23-(1-amino-2-hydroxyethyl)-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;ethane
CID 172562350
N-[(10R,23S)-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-23-yl]-2-hydroxyacetamide
CID 166670828

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(F)cc2nc3c(c4c2c1CC[C@@H]4N)Cn1c-3cc2c(c1=O)COC(=O)C2CCC1CCC1.
What is the InChIKey of (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?
The InChIKey is LFFAYTUVLXOQIA-MRNPHLECSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-13-15-7-8-21(30)24-18-11-32-23(26(18)31-22(25(15)24)10-20(13)29)9-17-16(6-5-14-3-2-4-14)28(34)35-12-19(17)27(32)33/h9-10,14,16,21H,2-8,11-12,30H2,1H3/t16?,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.55 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 167050521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).