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

C26H19BrN2O3 — CID 126168776

IUPAC(15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOc1ccc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Br
InChIInChI=1S/C26H19BrN2O3/c1-32-20-11-10-14(12-19(20)27)13-28-29-25(30)23-21-15-6-2-3-7-16(15)22(24(23)26(29)31)18-9-5-4-8-17(18)21/h2-13,21-24H,1H3/b28-13-/t21?,22?,23-,24-/m1/s1
InChIKeyVWWZJVUZAQPDMG-OBPXIFMISA-N
MW487.35 g/mol
LogP4.68
Rot. Bonds3

About (15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)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)-(3-bromo-4-methoxyphenyl)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 126168776) has the molecular formula C26H19BrN2O3 and a molecular weight of 487.35 g/mol. Its IUPAC name is (15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)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)-(3-bromo-4-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID126168776
Molecular FormulaC26H19BrN2O3
Molecular Weight487.35 g/mol
Exact Mass486.06
IUPAC Name(15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCOc1ccc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Br
InChIInChI=1S/C26H19BrN2O3/c1-32-20-11-10-14(12-19(20)27)13-28-29-25(30)23-21-15-6-2-3-7-16(15)22(24(23)26(29)31)18-9-5-4-8-17(18)21/h2-13,21-24H,1H3/b28-13-/t21?,22?,23-,24-/m1/s1
InChIKeyVWWZJVUZAQPDMG-OBPXIFMISA-N
XLogP4.68
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.35
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)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

(15S,19S)-17-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126056305
(15R,19S)-17-[(Z)-(4-ethoxy-3-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 126155911
(15S,19S)-17-[(Z)-(3-bromo-4-ethoxy-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 126153965
(15S,19R)-17-[(Z)-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 126042352
4-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5336193
(15R,19S)-17-[(Z)-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124559013
(15R,19R)-17-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 124586936
(15S,19S)-17-[(Z)-[3-bromo-4-[(4-chlorophenyl)methoxy]-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 126086394
(15R,19S)-17-[(Z)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-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 124586931
17-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-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 21370597
1-(3-bromo-4-methoxyphenyl)-N-methoxymethanimine
CID 4181314
(15R,19R)-17-[(Z)-(3-ethoxy-5-iodo-4-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 126056414

Frequently Asked Questions

What is the IUPAC name of (15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)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)-(3-bromo-4-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 126168776) is (15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)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)-(3-bromo-4-methoxyphenyl)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)-(3-bromo-4-methoxyphenyl)methylideneamino]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is COc1ccc(/C=N\N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)cc1Br.
What is the InChIKey of (15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)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 VWWZJVUZAQPDMG-OBPXIFMISA-N. The full InChI is InChI=1S/C26H19BrN2O3/c1-32-20-11-10-14(12-19(20)27)13-28-29-25(30)23-21-15-6-2-3-7-16(15)22(24(23)26(29)31)18-9-5-4-8-17(18)21/h2-13,21-24H,1H3/b28-13-/t21?,22?,23-,24-/m1/s1.
What are the key properties of (15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)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)-(3-bromo-4-methoxyphenyl)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 487.35 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,19R)-17-[(Z)-(3-bromo-4-methoxyphenyl)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 126168776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).