(2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C26H25N3O3 — CID 70165993

IUPAC(2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC1(N2CC(=O)N3[C@H](c4ccc5c(c4)CCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)CC1
InChIInChI=1S/C26H25N3O3/c1-26(9-10-26)28-14-22(30)29-20(25(28)31)13-18-17-4-2-3-5-19(17)27-23(18)24(29)16-6-7-21-15(12-16)8-11-32-21/h2-7,12,20,24,27H,8-11,13-14H2,1H3/t20-,24-/m1/s1
InChIKeyGUYRSZZVYMZYFZ-HYBUGGRVSA-N
MW427.50 g/mol
LogP3.34
Rot. Bonds2

About (2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 70165993) has the molecular formula C26H25N3O3 and a molecular weight of 427.50 g/mol. Its IUPAC name is (2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID70165993
Molecular FormulaC26H25N3O3
Molecular Weight427.50 g/mol
Exact Mass427.19
IUPAC Name(2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC1(N2CC(=O)N3[C@H](c4ccc5c(c4)CCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)CC1
InChIInChI=1S/C26H25N3O3/c1-26(9-10-26)28-14-22(30)29-20(25(28)31)13-18-17-4-2-3-5-19(17)27-23(18)24(29)16-6-7-21-15(12-16)8-11-32-21/h2-7,12,20,24,27H,8-11,13-14H2,1H3/t20-,24-/m1/s1
InChIKeyGUYRSZZVYMZYFZ-HYBUGGRVSA-N
XLogP3.34
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Related Compounds

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CID 144646062
(2S)-2-(2,3-dihydro-1H-inden-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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(2R,8S)-2-(1,3-benzodioxol-5-yl)-6-butyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(2R)-2-hydroxypropyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione;bis((E)-but-2-enedioic acid)
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(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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(2S,8S)-2-[4-(dimethylamino)phenyl]-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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Frequently Asked Questions

What is the IUPAC name of (2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 70165993) is (2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CC1(N2CC(=O)N3[C@H](c4ccc5c(c4)CCO5)c4[nH]c5ccccc5c4C[C@@H]3C2=O)CC1.
What is the InChIKey of (2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is GUYRSZZVYMZYFZ-HYBUGGRVSA-N. The full InChI is InChI=1S/C26H25N3O3/c1-26(9-10-26)28-14-22(30)29-20(25(28)31)13-18-17-4-2-3-5-19(17)27-23(18)24(29)16-6-7-21-15(12-16)8-11-32-21/h2-7,12,20,24,27H,8-11,13-14H2,1H3/t20-,24-/m1/s1.
What are the key properties of (2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 427.50 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8R)-2-(2,3-dihydro-1-benzofuran-5-yl)-6-(1-methylcyclopropyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 70165993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).