(2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one

C23H23N3O3 — CID 155239877

IUPAC(2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one
SMILESCN1CC(=O)N2[C@@H](c3ccc4c(c3)OCC4)c3[nH]c4ccccc4c3C[C@H]2C1O
InChIInChI=1S/C23H23N3O3/c1-25-12-20(27)26-18(23(25)28)11-16-15-4-2-3-5-17(15)24-21(16)22(26)14-7-6-13-8-9-29-19(13)10-14/h2-7,10,18,22-24,28H,8-9,11-12H2,1H3/t18-,22-,23?/m0/s1
InChIKeyPMTJMYMHPXRCRO-OFSKKJKASA-N
MW389.46 g/mol
LogP2.21
Rot. Bonds1

About (2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one

(2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one (PubChem CID 155239877) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is (2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one.

Molecular Properties

Compound Name(2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one
PubChem CID155239877
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name(2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one
SMILESCN1CC(=O)N2[C@@H](c3ccc4c(c3)OCC4)c3[nH]c4ccccc4c3C[C@H]2C1O
InChIInChI=1S/C23H23N3O3/c1-25-12-20(27)26-18(23(25)28)11-16-15-4-2-3-5-17(15)24-21(16)22(26)14-7-6-13-8-9-29-19(13)10-14/h2-7,10,18,22-24,28H,8-9,11-12H2,1H3/t18-,22-,23?/m0/s1
InChIKeyPMTJMYMHPXRCRO-OFSKKJKASA-N
XLogP2.21
TPSA68.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(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
CID 46705360
(2R)-2-(4H-1,3-benzodioxin-6-yl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 144646062
methyl (6R,11aR)-6-(1,3-benzodioxol-5-yl)-11-hydroxy-8-oxo-6,9,10,11,11a,12-hexahydro-5H-indolo[3,2-b]quinolizine-10-carboxylate
CID 10296596
(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)
CID 53475708
(6R,11aS)-6-(1,3-benzodioxol-5-yl)-5,6,9,10,11a,12-hexahydroindolo[2,3-g]quinolizine-8,11-dione
CID 10156248
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-propan-2-yl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941405
(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
CID 71314452
(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;4-hydroxybenzoic acid
CID 46873021
(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
CID 10113712
(2R,8R)-2-(4-hydroxyphenyl)-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 175673434
(2R,5R,8R)-2-(1,3-benzodioxol-5-yl)-5,6-dimethyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 22941401

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one?
The IUPAC name of (2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one (CID 155239877) is (2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one.
What is the SMILES notation for (2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one?
The canonical SMILES for (2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one is CN1CC(=O)N2[C@@H](c3ccc4c(c3)OCC4)c3[nH]c4ccccc4c3C[C@H]2C1O.
What is the InChIKey of (2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one?
The InChIKey is PMTJMYMHPXRCRO-OFSKKJKASA-N. The full InChI is InChI=1S/C23H23N3O3/c1-25-12-20(27)26-18(23(25)28)11-16-15-4-2-3-5-17(15)24-21(16)22(26)14-7-6-13-8-9-29-19(13)10-14/h2-7,10,18,22-24,28H,8-9,11-12H2,1H3/t18-,22-,23?/m0/s1.
What are the key properties of (2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one?
(2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one has a molecular weight of 389.46 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-2-(2,3-dihydro-1-benzofuran-6-yl)-7-hydroxy-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-4-one is sourced from PubChem (CID 155239877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).