(15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C26H17ClN2O4 — CID 126150723

IUPAC(15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C26H17ClN2O4/c27-18-10-20-19(32-12-33-20)9-13(18)11-28-29-25(30)23-21-14-5-1-2-6-15(14)22(24(23)26(29)31)17-8-4-3-7-16(17)21/h1-11,21-24H,12H2/b28-11-/t21?,22?,23-,24-/m1/s1
InChIKeyJVRWBFQWMNOPRJ-SSONQIPWSA-N
MW456.89 g/mol
LogP4.29
Rot. Bonds2

About (15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 126150723) has the molecular formula C26H17ClN2O4 and a molecular weight of 456.89 g/mol. Its IUPAC name is (15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID126150723
Molecular FormulaC26H17ClN2O4
Molecular Weight456.89 g/mol
Exact Mass456.09
IUPAC Name(15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESO=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C26H17ClN2O4/c27-18-10-20-19(32-12-33-20)9-13(18)11-28-29-25(30)23-21-14-5-1-2-6-15(14)22(24(23)26(29)31)17-8-4-3-7-16(17)21/h1-11,21-24H,12H2/b28-11-/t21?,22?,23-,24-/m1/s1
InChIKeyJVRWBFQWMNOPRJ-SSONQIPWSA-N
XLogP4.29
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Related Compounds

(1R,2S,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98667378
4-[(6-methyl-1,3-benzodioxol-5-yl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4045076
(15S,19S)-17-[(Z)-1H-indol-3-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137126786
(15R,19R)-17-[(Z)-1H-indol-3-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137126785
(15R,19R)-17-[(Z)-(2-hydroxy-3,5-diiodophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137170309
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6894633
(5Z)-5-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-3-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1297381
(1R,2R,6S,7R)-4-[(Z)-(2-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 124544713
(15R,19R)-17-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 26477901
(15R,19R)-17-[(Z)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137073127
(15R,19R)-17-[(Z)-1H-pyrrol-2-ylmethylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137085637
(15R,19R)-17-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 137076735

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The IUPAC name of (15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 126150723) is (15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)N1/N=C\c1cc2c(cc1Cl)OCO2.
What is the InChIKey of (15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
The InChIKey is JVRWBFQWMNOPRJ-SSONQIPWSA-N. The full InChI is InChI=1S/C26H17ClN2O4/c27-18-10-20-19(32-12-33-20)9-13(18)11-28-29-25(30)23-21-14-5-1-2-6-15(14)22(24(23)26(29)31)17-8-4-3-7-16(17)21/h1-11,21-24H,12H2/b28-11-/t21?,22?,23-,24-/m1/s1.
What are the key properties of (15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 456.89 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 126150723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).