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

C22H19BrN4O2 — CID 4269319

IUPAC4-[(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
SMILESCC12C(=O)N(N=Cc3cccc(Br)c3)CC(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C22H19BrN4O2/c1-22-20-17(16-7-2-3-8-18(16)25-20)9-10-26(22)19(28)13-27(21(22)29)24-12-14-5-4-6-15(23)11-14/h2-8,11-12,25H,9-10,13H2,1H3
InChIKeyODCAMJFNHDTKQC-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.41
Rot. Bonds2

About 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

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 (PubChem CID 4269319) has the molecular formula C22H19BrN4O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID4269319
Molecular FormulaC22H19BrN4O2
Molecular Weight451.32 g/mol
Exact Mass450.07
IUPAC Name4-[(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
SMILESCC12C(=O)N(N=Cc3cccc(Br)c3)CC(=O)N1CCc1c2[nH]c2ccccc12
InChIInChI=1S/C22H19BrN4O2/c1-22-20-17(16-7-2-3-8-18(16)25-20)9-10-26(22)19(28)13-27(21(22)29)24-12-14-5-4-6-15(23)11-14/h2-8,11-12,25H,9-10,13H2,1H3
InChIKeyODCAMJFNHDTKQC-UHFFFAOYSA-N
XLogP3.41
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
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-[(E)-(4-hydroxy-3-methoxyphenyl)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 135623761
(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
(2R)-4-[(2,5-dimethoxyphenyl)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 71964203
(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
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-[(4-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6569064
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
2,2-dimethyl-6-[(3-methylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3842135
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC12C(=O)N(N=Cc3cccc(Br)c3)CC(=O)N1CCc1c2[nH]c2ccccc12.
What is the InChIKey of 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?
The InChIKey is ODCAMJFNHDTKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2/c1-22-20-17(16-7-2-3-8-18(16)25-20)9-10-26(22)19(28)13-27(21(22)29)24-12-14-5-4-6-15(23)11-14/h2-8,11-12,25H,9-10,13H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 451.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4269319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).