(3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

C24H26FN3O6 — CID 164693867

IUPAC(3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
SMILESCOc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(C)=O)C[C@@H]1NC2=O
InChIInChI=1S/C24H26FN3O6/c1-14(29)28-6-5-20-19(12-28)27-24(31)16-3-4-21(32-2)22(9-16)33-13-23(30)26-11-15-7-17(25)10-18(8-15)34-20/h3-4,7-10,19-20H,5-6,11-13H2,1-2H3,(H,26,30)(H,27,31)/t19-,20+/m0/s1
InChIKeyZAYJSSHRXDSRLW-VQTJNVASSA-N
MW471.49 g/mol
LogP1.64
Rot. Bonds1

About (3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione

(3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (PubChem CID 164693867) has the molecular formula C24H26FN3O6 and a molecular weight of 471.49 g/mol. Its IUPAC name is (3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.

Molecular Properties

Compound Name(3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
PubChem CID164693867
Molecular FormulaC24H26FN3O6
Molecular Weight471.49 g/mol
Exact Mass471.18
IUPAC Name(3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
SMILESCOc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(C)=O)C[C@@H]1NC2=O
InChIInChI=1S/C24H26FN3O6/c1-14(29)28-6-5-20-19(12-28)27-24(31)16-3-4-21(32-2)22(9-16)33-13-23(30)26-11-15-7-17(25)10-18(8-15)34-20/h3-4,7-10,19-20H,5-6,11-13H2,1-2H3,(H,26,30)(H,27,31)/t19-,20+/m0/s1
InChIKeyZAYJSSHRXDSRLW-VQTJNVASSA-N
XLogP1.64
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione with MolForge

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Related Compounds

(3R,8S)-23-fluoro-14-methoxy-6-(oxane-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164691483
(3R,8S)-23-fluoro-14-methoxy-6-(5-methyl-1,2-oxazole-3-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164694855
(3R,8S)-6-[2-(2,4-difluorophenyl)acetyl]-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164699151
(3R,8S)-23-fluoro-14-methoxy-6-(1-methyl-2-oxopyridine-4-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 163314296
(3R,8S)-23-fluoro-14-methoxy-6-(6-oxo-1H-pyridazine-3-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164699786
(3R,8S)-23-fluoro-14-methoxy-6-(4-methyl-1,3-oxazole-5-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164697348
(3R,8S)-6-(5-chloropyridine-2-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 163314475
5-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-6-carbonyl]-1H-pyrrole-3-carbonitrile
CID 164691814
(3R,8S)-23-fluoro-14-methoxy-6-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164689767
(3R,8S)-6-(3,6-dimethyl-[1,2]oxazolo[5,4-b]pyridine-4-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione
CID 164696144
N-[4-[2-[(3R,8S)-23-fluoro-14-methoxy-10,18-dioxo-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaen-6-yl]-2-oxoethyl]phenyl]cyclopropanecarboxamide
CID 164693484
(3R,8S)-6-(6-aminopyridine-2-carbonyl)-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione;formic acid
CID 166600118

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The IUPAC name of (3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione (CID 164693867) is (3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione.
What is the SMILES notation for (3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The canonical SMILES for (3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is COc1ccc2cc1OCC(=O)NCc1cc(F)cc(c1)O[C@@H]1CCN(C(C)=O)C[C@@H]1NC2=O.
What is the InChIKey of (3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
The InChIKey is ZAYJSSHRXDSRLW-VQTJNVASSA-N. The full InChI is InChI=1S/C24H26FN3O6/c1-14(29)28-6-5-20-19(12-28)27-24(31)16-3-4-21(32-2)22(9-16)33-13-23(30)26-11-15-7-17(25)10-18(8-15)34-20/h3-4,7-10,19-20H,5-6,11-13H2,1-2H3,(H,26,30)(H,27,31)/t19-,20+/m0/s1.
What are the key properties of (3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione?
(3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione has a molecular weight of 471.49 g/mol, XLogP of 1.64, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-6-acetyl-23-fluoro-14-methoxy-2,16-dioxa-6,9,19-triazatetracyclo[19.3.1.111,15.03,8]hexacosa-1(24),11(26),12,14,21(25),22-hexaene-10,18-dione is sourced from PubChem (CID 164693867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).