4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C23H21N3O4 — CID 3806323

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCC12C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C23H21N3O4/c1-23-21-16(15-4-2-3-5-17(15)24-21)8-9-26(23)20(27)12-25(22(23)28)11-14-6-7-18-19(10-14)30-13-29-18/h2-7,10,24H,8-9,11-13H2,1H3
InChIKeyWZNFQFNSXSGNSH-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.54
Rot. Bonds2

About 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 3806323) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem CID3806323
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCC12C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C23H21N3O4/c1-23-21-16(15-4-2-3-5-17(15)24-21)8-9-26(23)20(27)12-25(22(23)28)11-14-6-7-18-19(10-14)30-13-29-18/h2-7,10,24H,8-9,11-13H2,1H3
InChIKeyWZNFQFNSXSGNSH-UHFFFAOYSA-N
XLogP2.54
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione with MolForge

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Related Compounds

2-methyl-4-(thiophen-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3843052
(2S)-4-[2-(4-fluorophenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6570642
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraen-4-yl)benzamide
CID 3754889
4-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3741462
4-benzyl-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione
CID 3635261
(2R)-13-methoxy-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 908634
(2R)-4-[(Z)-(2,4-dichlorophenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 25426951
(2S)-13-methoxy-4-(2-methoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 6576185
2-methyl-4-[(3-methylphenyl)methylideneamino]-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 3844165
(2R)-4-[(3-bromophenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 71964148
4-[(3-bromophenyl)methylideneamino]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4269319
tert-butyl N-(2-methyl-3,6-dioxo-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraen-4-yl)carbamate
CID 3820638

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 3806323) is 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is CC12C(=O)N(Cc3ccc4c(c3)OCO4)CC(=O)N1CCc1c2[nH]c2ccccc12.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The InChIKey is WZNFQFNSXSGNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-23-21-16(15-4-2-3-5-17(15)24-21)8-9-26(23)20(27)12-25(22(23)28)11-14-6-7-18-19(10-14)30-13-29-18/h2-7,10,24H,8-9,11-13H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 403.44 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 3806323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).