(3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

C26H20F2N4O4 — CID 155015951

IUPAC(3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccc(F)c(F)c3Cn3c2cc2ccccc23)[C@@H]2COCCN12
InChIInChI=1S/C26H20F2N4O4/c27-17-6-5-15-16(22(17)28)12-30-18-4-2-1-3-14(18)11-19(30)23(15)32-21-13-36-10-9-29(21)26(35)24-25(34)20(33)7-8-31(24)32/h1-8,11,21,23,34H,9-10,12-13H2/t21-,23+/m1/s1
InChIKeyIOWPUNKSXCGUKQ-GGAORHGYSA-N
MW490.47 g/mol
LogP2.69
Rot. Bonds1

About (3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione

(3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (PubChem CID 155015951) has the molecular formula C26H20F2N4O4 and a molecular weight of 490.47 g/mol. Its IUPAC name is (3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.

Molecular Properties

Compound Name(3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
PubChem CID155015951
Molecular FormulaC26H20F2N4O4
Molecular Weight490.47 g/mol
Exact Mass490.15
IUPAC Name(3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
SMILESO=C1c2c(O)c(=O)ccn2N([C@H]2c3ccc(F)c(F)c3Cn3c2cc2ccccc23)[C@@H]2COCCN12
InChIInChI=1S/C26H20F2N4O4/c27-17-6-5-15-16(22(17)28)12-30-18-4-2-1-3-14(18)11-19(30)23(15)32-21-13-36-10-9-29(21)26(35)24-25(34)20(33)7-8-31(24)32/h1-8,11,21,23,34H,9-10,12-13H2/t21-,23+/m1/s1
InChIKeyIOWPUNKSXCGUKQ-GGAORHGYSA-N
XLogP2.69
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The IUPAC name of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione (CID 155015951) is (3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione.
What is the SMILES notation for (3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The canonical SMILES for (3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is O=C1c2c(O)c(=O)ccn2N([C@H]2c3ccc(F)c(F)c3Cn3c2cc2ccccc23)[C@@H]2COCCN12.
What is the InChIKey of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
The InChIKey is IOWPUNKSXCGUKQ-GGAORHGYSA-N. The full InChI is InChI=1S/C26H20F2N4O4/c27-17-6-5-15-16(22(17)28)12-30-18-4-2-1-3-14(18)11-19(30)23(15)32-21-13-36-10-9-29(21)26(35)24-25(34)20(33)7-8-31(24)32/h1-8,11,21,23,34H,9-10,12-13H2/t21-,23+/m1/s1.
What are the key properties of (3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione?
(3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione has a molecular weight of 490.47 g/mol, XLogP of 2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(11S)-7,8-difluoro-6,11-dihydroindolo[1,2-b]isoquinolin-11-yl]-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione is sourced from PubChem (CID 155015951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).