(8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C21H16Cl2N4O2 — CID 6876049

IUPAC(8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N4O2/c22-13-6-5-12(16(23)7-13)9-24-27-11-20(28)26-10-18-15(8-19(26)21(27)29)14-3-1-2-4-17(14)25-18/h1-7,9,19,25H,8,10-11H2/b24-9+/t19-/m0/s1
InChIKeyZXUUIVBTYSZKBG-TVLIKWEDSA-N
MW427.29 g/mol
LogP3.60
Rot. Bonds2

About (8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 6876049) has the molecular formula C21H16Cl2N4O2 and a molecular weight of 427.29 g/mol. Its IUPAC name is (8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-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(8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID6876049
Molecular FormulaC21H16Cl2N4O2
Molecular Weight427.29 g/mol
Exact Mass426.07
IUPAC Name(8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H16Cl2N4O2/c22-13-6-5-12(16(23)7-13)9-24-27-11-20(28)26-10-18-15(8-19(26)21(27)29)14-3-1-2-4-17(14)25-18/h1-7,9,19,25H,8,10-11H2/b24-9+/t19-/m0/s1
InChIKeyZXUUIVBTYSZKBG-TVLIKWEDSA-N
XLogP3.60
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(8S)-6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 91939791
6-[(3-chlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 4269323
(8S)-6-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7001003
(8R)-6-[(Z)-(4-methylphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568476
(8S)-6-[(Z)-pyridin-4-ylmethylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6568232
6-[(4-bromophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3758915
6-(thiophen-2-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3730269
(8R)-6-[(Z)-(2,3-dimethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6575689
(8S)-6-[(Z)-(2-ethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 7004252
(8R)-6-[(2,3-dimethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 71964195
(8R)-6-[(E)-(5-methylfuran-2-yl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 6876032
6-(pyridin-3-ylmethylideneamino)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 5199007

Frequently Asked Questions

What is the IUPAC name of (8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-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 (8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 6876049) is (8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-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 (8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-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 (8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1[C@@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1/N=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of (8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is ZXUUIVBTYSZKBG-TVLIKWEDSA-N. The full InChI is InChI=1S/C21H16Cl2N4O2/c22-13-6-5-12(16(23)7-13)9-24-27-11-20(28)26-10-18-15(8-19(26)21(27)29)14-3-1-2-4-17(14)25-18/h1-7,9,19,25H,8,10-11H2/b24-9+/t19-/m0/s1.
What are the key properties of (8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-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 427.29 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-6-[(E)-(2,4-dichlorophenyl)methylideneamino]-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 6876049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).