(1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C25H18BrNO2 — CID 163148165

IUPAC(1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]12
InChIInChI=1S/C25H18BrNO2/c1-13-10-11-16-17(12-13)21-15-7-3-2-6-14(15)20(16)22-23(21)25(29)27(24(22)28)19-9-5-4-8-18(19)26/h2-12,20-23H,1H3/t20-,21-,22+,23-/m1/s1
InChIKeyMIXUTXLXNKYZOE-BXXSPATCSA-N
MW444.33 g/mol
LogP5.15
Rot. Bonds1

About (1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

(1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (PubChem CID 163148165) has the molecular formula C25H18BrNO2 and a molecular weight of 444.33 g/mol. Its IUPAC name is (1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.

Molecular Properties

Compound Name(1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID163148165
Molecular FormulaC25H18BrNO2
Molecular Weight444.33 g/mol
Exact Mass443.05
IUPAC Name(1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]12
InChIInChI=1S/C25H18BrNO2/c1-13-10-11-16-17(12-13)21-15-7-3-2-6-14(15)20(16)22-23(21)25(29)27(24(22)28)19-9-5-4-8-18(19)26/h2-12,20-23H,1H3/t20-,21-,22+,23-/m1/s1
InChIKeyMIXUTXLXNKYZOE-BXXSPATCSA-N
XLogP5.15
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.33
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The IUPAC name of (1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 163148165) is (1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione.
What is the SMILES notation for (1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The canonical SMILES for (1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is Cc1ccc2c(c1)[C@H]1c3ccccc3[C@H]2[C@@H]2C(=O)N(c3ccccc3Br)C(=O)[C@H]12.
What is the InChIKey of (1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
The InChIKey is MIXUTXLXNKYZOE-BXXSPATCSA-N. The full InChI is InChI=1S/C25H18BrNO2/c1-13-10-11-16-17(12-13)21-15-7-3-2-6-14(15)20(16)22-23(21)25(29)27(24(22)28)19-9-5-4-8-18(19)26/h2-12,20-23H,1H3/t20-,21-,22+,23-/m1/s1.
What are the key properties of (1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
(1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione has a molecular weight of 444.33 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,15R,19S)-17-(2-bromophenyl)-4-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 163148165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).