4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile

C27H18N2O3 — CID 1276045

About 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile

4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile (PubChem CID 1276045) has the molecular formula C27H18N2O3 and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile
• PubChem CID: 1276045
• Molecular Formula: C27H18N2O3
• Molecular Weight: 418.45 g/mol
• Exact Mass: 418.13
• IUPAC Name: 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile
• SMILES: CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12
• InChI: InChI=1S/C27H18N2O3/c1-15(30)27-20-8-4-2-6-18(20)22(19-7-3-5-9-21(19)27)23-24(27)26(32)29(25(23)31)17-12-10-16(14-28)11-13-17/h2-13,22-24H,1H3/t22?,23-,24-,27?/m1/s1
• InChIKey: TXIYWLPFZMIPQM-PGAZUGQPSA-N
• XLogP: 3.70
• TPSA: 78.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.45
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile?

The IUPAC name of 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile (CID 1276045) is 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile.

What is the SMILES notation for 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile?

The canonical SMILES for 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile is CC(=O)C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12.

What is the InChIKey of 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile?

The InChIKey is TXIYWLPFZMIPQM-PGAZUGQPSA-N. The full InChI is InChI=1S/C27H18N2O3/c1-15(30)27-20-8-4-2-6-18(20)22(19-7-3-5-9-21(19)27)23-24(27)26(32)29(25(23)31)17-12-10-16(14-28)11-13-17/h2-13,22-24H,1H3/t22?,23-,24-,27?/m1/s1.

What are the key properties of 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile?

4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile has a molecular weight of 418.45 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(15S,19R)-1-acetyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]benzonitrile is sourced from PubChem (CID 1276045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).