17-[(E)-[5-(3-bromo-4-methylphenyl)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

C30H21BrN2O3 — CID 21370547

IUPAC17-[(E)-[5-(3-bromo-4-methylphenyl)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
SMILESCc1ccc(-c2ccc(/C=N/N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)o2)cc1Br
InChIInChI=1S/C30H21BrN2O3/c1-16-10-11-17(14-23(16)31)24-13-12-18(36-24)15-32-33-29(34)27-25-19-6-2-3-7-20(19)26(28(27)30(33)35)22-9-5-4-8-21(22)25/h2-15,25-28H,1H3/b32-15+
InChIKeyYWQLPJATQRUVSE-VWJSQJICSA-N
MW537.41 g/mol
LogP6.24
Rot. Bonds3

About 17-[(E)-[5-(3-bromo-4-methylphenyl)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

17-[(E)-[5-(3-bromo-4-methylphenyl)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 (PubChem CID 21370547) has the molecular formula C30H21BrN2O3 and a molecular weight of 537.41 g/mol. Its IUPAC name is 17-[(E)-[5-(3-bromo-4-methylphenyl)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.

Molecular Properties

Compound Name17-[(E)-[5-(3-bromo-4-methylphenyl)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
PubChem CID21370547
Molecular FormulaC30H21BrN2O3
Molecular Weight537.41 g/mol
Exact Mass536.07
IUPAC Name17-[(E)-[5-(3-bromo-4-methylphenyl)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
SMILESCc1ccc(-c2ccc(/C=N/N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)o2)cc1Br
InChIInChI=1S/C30H21BrN2O3/c1-16-10-11-17(14-23(16)31)24-13-12-18(36-24)15-32-33-29(34)27-25-19-6-2-3-7-20(19)26(28(27)30(33)35)22-9-5-4-8-21(22)25/h2-15,25-28H,1H3/b32-15+
InChIKeyYWQLPJATQRUVSE-VWJSQJICSA-N
XLogP6.24
TPSA62.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.41
LogP ≤ 56.24
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'}

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Frequently Asked Questions

What is the IUPAC name of 17-[(E)-[5-(3-bromo-4-methylphenyl)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?
The IUPAC name of 17-[(E)-[5-(3-bromo-4-methylphenyl)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 21370547) is 17-[(E)-[5-(3-bromo-4-methylphenyl)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.
What is the SMILES notation for 17-[(E)-[5-(3-bromo-4-methylphenyl)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?
The canonical SMILES for 17-[(E)-[5-(3-bromo-4-methylphenyl)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 is Cc1ccc(-c2ccc(/C=N/N3C(=O)C4C5c6ccccc6C(c6ccccc65)C4C3=O)o2)cc1Br.
What is the InChIKey of 17-[(E)-[5-(3-bromo-4-methylphenyl)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?
The InChIKey is YWQLPJATQRUVSE-VWJSQJICSA-N. The full InChI is InChI=1S/C30H21BrN2O3/c1-16-10-11-17(14-23(16)31)24-13-12-18(36-24)15-32-33-29(34)27-25-19-6-2-3-7-20(19)26(28(27)30(33)35)22-9-5-4-8-21(22)25/h2-15,25-28H,1H3/b32-15+.
What are the key properties of 17-[(E)-[5-(3-bromo-4-methylphenyl)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?
17-[(E)-[5-(3-bromo-4-methylphenyl)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 has a molecular weight of 537.41 g/mol, XLogP of 6.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(E)-[5-(3-bromo-4-methylphenyl)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 is sourced from PubChem (CID 21370547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).