(3R,8S)-23-fluoro-6-isoquinolin-1-yl-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

C31H29FN4O5 — CID 164698208

IUPAC(3R,8S)-23-fluoro-6-isoquinolin-1-yl-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(c3nccc4ccccc34)C[C@@H]1NC2=O
InChIInChI=1S/C31H29FN4O5/c1-39-27-7-6-21-14-28(27)40-18-29(37)34-16-19-12-22(32)15-23(13-19)41-26-9-11-36(17-25(26)35-31(21)38)30-24-5-3-2-4-20(24)8-10-33-30/h2-8,10,12-15,25-26H,9,11,16-18H2,1H3,(H,34,37)(H,35,38)/t25-,26+/m0/s1
InChIKeyOLHCFFGAJRNBOJ-IZZNHLLZSA-N
MW556.59 g/mol
LogP3.85
Rot. Bonds2

About (3R,8S)-23-fluoro-6-isoquinolin-1-yl-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)-23-fluoro-6-isoquinolin-1-yl-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 164698208) has the molecular formula C31H29FN4O5 and a molecular weight of 556.59 g/mol. Its IUPAC name is (3R,8S)-23-fluoro-6-isoquinolin-1-yl-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)-23-fluoro-6-isoquinolin-1-yl-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 CID164698208
Molecular FormulaC31H29FN4O5
Molecular Weight556.59 g/mol
Exact Mass556.21
IUPAC Name(3R,8S)-23-fluoro-6-isoquinolin-1-yl-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(c3nccc4ccccc34)C[C@@H]1NC2=O
InChIInChI=1S/C31H29FN4O5/c1-39-27-7-6-21-14-28(27)40-18-29(37)34-16-19-12-22(32)15-23(13-19)41-26-9-11-36(17-25(26)35-31(21)38)30-24-5-3-2-4-20(24)8-10-33-30/h2-8,10,12-15,25-26H,9,11,16-18H2,1H3,(H,34,37)(H,35,38)/t25-,26+/m0/s1
InChIKeyOLHCFFGAJRNBOJ-IZZNHLLZSA-N
XLogP3.85
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R,8S)-23-fluoro-6-isoquinolin-1-yl-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-(3-methyl-1,2,4-thiadiazol-5-yl)-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 164693169
(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
(3R,8S)-23-fluoro-14-methoxy-6-[2-(4-oxoquinazolin-3-yl)acetyl]-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 164696823
(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-(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)-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)-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
(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)-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
(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)-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

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-23-fluoro-6-isoquinolin-1-yl-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)-23-fluoro-6-isoquinolin-1-yl-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 164698208) is (3R,8S)-23-fluoro-6-isoquinolin-1-yl-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)-23-fluoro-6-isoquinolin-1-yl-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)-23-fluoro-6-isoquinolin-1-yl-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(c3nccc4ccccc34)C[C@@H]1NC2=O.
What is the InChIKey of (3R,8S)-23-fluoro-6-isoquinolin-1-yl-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 OLHCFFGAJRNBOJ-IZZNHLLZSA-N. The full InChI is InChI=1S/C31H29FN4O5/c1-39-27-7-6-21-14-28(27)40-18-29(37)34-16-19-12-22(32)15-23(13-19)41-26-9-11-36(17-25(26)35-31(21)38)30-24-5-3-2-4-20(24)8-10-33-30/h2-8,10,12-15,25-26H,9,11,16-18H2,1H3,(H,34,37)(H,35,38)/t25-,26+/m0/s1.
What are the key properties of (3R,8S)-23-fluoro-6-isoquinolin-1-yl-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)-23-fluoro-6-isoquinolin-1-yl-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 556.59 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-23-fluoro-6-isoquinolin-1-yl-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 164698208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).