2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile

C32H22BrN3O3 — CID 126188416

About 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile

2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile (PubChem CID 126188416) has the molecular formula C32H22BrN3O3 and a molecular weight of 576.45 g/mol. Its IUPAC name is 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile
• PubChem CID: 126188416
• Molecular Formula: C32H22BrN3O3
• Molecular Weight: 576.45 g/mol
• Exact Mass: 575.08
• IUPAC Name: 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile
• SMILES: Cc1oc(N=CC23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)c(C#N)c1C
• InChI: InChI=1S/C32H22BrN3O3/c1-17-18(2)39-29(23(17)15-34)35-16-32-24-9-5-3-7-21(24)26(22-8-4-6-10-25(22)32)27-28(32)31(38)36(30(27)37)20-13-11-19(33)12-14-20/h3-14,16,26-28H,1-2H3/t26?,27-,28+,32?/m1/s1
• InChIKey: ILDZWCHZEMOYBD-ZOIMQIDFSA-N
• XLogP: 6.48
• TPSA: 86.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.45
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?

The IUPAC name of 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile (CID 126188416) is 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile.

What is the SMILES notation for 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?

The canonical SMILES for 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile is Cc1oc(N=CC23c4ccccc4C(c4ccccc42)[C@H]2C(=O)N(c4ccc(Br)cc4)C(=O)[C@H]23)c(C#N)c1C.

What is the InChIKey of 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?

The InChIKey is ILDZWCHZEMOYBD-ZOIMQIDFSA-N. The full InChI is InChI=1S/C32H22BrN3O3/c1-17-18(2)39-29(23(17)15-34)35-16-32-24-9-5-3-7-21(24)26(22-8-4-6-10-25(22)32)27-28(32)31(38)36(30(27)37)20-13-11-19(33)12-14-20/h3-14,16,26-28H,1-2H3/t26?,27-,28+,32?/m1/s1.

What are the key properties of 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?

2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 576.45 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(15R,19R)-17-(4-bromophenyl)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-1-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 126188416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).