(15S,19R)-17-[(Z)-[3,5-dibromo-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

C36H24Br2N2O3 — CID 126154113

About (15S,19R)-17-[(Z)-[3,5-dibromo-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

(15S,19R)-17-[(Z)-[3,5-dibromo-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 (PubChem CID 126154113) has the molecular formula C36H24Br2N2O3 and a molecular weight of 692.41 g/mol. Its IUPAC name is (15S,19R)-17-[(Z)-[3,5-dibromo-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.

Molecular Properties

• Compound Name: (15S,19R)-17-[(Z)-[3,5-dibromo-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
• PubChem CID: 126154113
• Molecular Formula: C36H24Br2N2O3
• Molecular Weight: 692.41 g/mol
• Exact Mass: 690.02
• IUPAC Name: (15S,19R)-17-[(Z)-[3,5-dibromo-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
• SMILES: O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C\c1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1
• InChI: InChI=1S/C36H24Br2N2O3/c37-28-16-20(17-29(38)34(28)43-19-22-10-7-9-21-8-1-2-11-23(21)22)18-39-40-35(41)32-30-24-12-3-4-13-25(24)31(33(32)36(40)42)27-15-6-5-14-26(27)30/h1-18,30-33H,19H2/b39-18-/t30?,31?,32-,33+
• InChIKey: ZMHHKWREEVBFER-YCNOSXQHSA-N
• XLogP: 8.17
• TPSA: 58.97 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.41
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15S,19R)-17-[(Z)-[3,5-dibromo-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?

The IUPAC name of (15S,19R)-17-[(Z)-[3,5-dibromo-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 126154113) is (15S,19R)-17-[(Z)-[3,5-dibromo-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.

What is the SMILES notation for (15S,19R)-17-[(Z)-[3,5-dibromo-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?

The canonical SMILES for (15S,19R)-17-[(Z)-[3,5-dibromo-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 is O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C(=O)N1/N=C\c1cc(Br)c(OCc2cccc3ccccc23)c(Br)c1.

What is the InChIKey of (15S,19R)-17-[(Z)-[3,5-dibromo-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?

The InChIKey is ZMHHKWREEVBFER-YCNOSXQHSA-N. The full InChI is InChI=1S/C36H24Br2N2O3/c37-28-16-20(17-29(38)34(28)43-19-22-10-7-9-21-8-1-2-11-23(21)22)18-39-40-35(41)32-30-24-12-3-4-13-25(24)31(33(32)36(40)42)27-15-6-5-14-26(27)30/h1-18,30-33H,19H2/b39-18-/t30?,31?,32-,33+.

What are the key properties of (15S,19R)-17-[(Z)-[3,5-dibromo-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?

(15S,19R)-17-[(Z)-[3,5-dibromo-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 has a molecular weight of 692.41 g/mol, XLogP of 8.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (15S,19R)-17-[(Z)-[3,5-dibromo-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 is sourced from PubChem (CID 126154113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).