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

C22H18BrN3O4 — CID 70683119

IUPAC(2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccc(Br)cc4c3C[C@@H]2C1=O
InChIInChI=1S/C22H18BrN3O4/c1-25-9-19(27)26-16(22(25)28)8-14-13-7-12(23)3-4-15(13)24-20(14)21(26)11-2-5-17-18(6-11)30-10-29-17/h2-7,16,21,24H,8-10H2,1H3/t16-,21+/m1/s1
InChIKeyCFIZJZBEOACAAK-IERDGZPVSA-N
MW468.31 g/mol
LogP2.97
Rot. Bonds1

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

(2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 70683119) has the molecular formula C22H18BrN3O4 and a molecular weight of 468.31 g/mol. Its IUPAC name is (2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-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(2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID70683119
Molecular FormulaC22H18BrN3O4
Molecular Weight468.31 g/mol
Exact Mass467.05
IUPAC Name(2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccc(Br)cc4c3C[C@@H]2C1=O
InChIInChI=1S/C22H18BrN3O4/c1-25-9-19(27)26-16(22(25)28)8-14-13-7-12(23)3-4-15(13)24-20(14)21(26)11-2-5-17-18(6-11)30-10-29-17/h2-7,16,21,24H,8-10H2,1H3/t16-,21+/m1/s1
InChIKeyCFIZJZBEOACAAK-IERDGZPVSA-N
XLogP2.97
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
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)-14-(aminomethyl)-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
CID 10223758
(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
(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)-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
magnesium;(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;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56598300
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-methyl-14-phenylmethoxy-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 59120476
(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
2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 59767077
(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,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
(2R,8R)-17-acetyl-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
CID 21043643

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-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 (2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 70683119) is (2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-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 (2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-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 (2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccc(Br)cc4c3C[C@@H]2C1=O.
What is the InChIKey of (2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is CFIZJZBEOACAAK-IERDGZPVSA-N. The full InChI is InChI=1S/C22H18BrN3O4/c1-25-9-19(27)26-16(22(25)28)8-14-13-7-12(23)3-4-15(13)24-20(14)21(26)11-2-5-17-18(6-11)30-10-29-17/h2-7,16,21,24H,8-10H2,1H3/t16-,21+/m1/s1.
What are the key properties of (2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-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 468.31 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-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 70683119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).