(15S,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C25H18BrNO2 — CID 2272955

IUPAC(15S,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C25H18BrNO2/c1-14-8-2-7-13-19(14)27-23(28)21-20-15-9-3-5-11-17(15)25(26,22(21)24(27)29)18-12-6-4-10-16(18)20/h2-13,20-22H,1H3/t20?,21-,22-,25?/m0/s1
InChIKeyXCDDESXMGPMCON-NFJKTXFASA-N
MW444.33 g/mol
LogP4.90
Rot. Bonds1

About (15S,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

(15S,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 2272955) has the molecular formula C25H18BrNO2 and a molecular weight of 444.33 g/mol. Its IUPAC name is (15S,19S)-1-bromo-17-(2-methylphenyl)-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,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID2272955
Molecular FormulaC25H18BrNO2
Molecular Weight444.33 g/mol
Exact Mass443.05
IUPAC Name(15S,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21
InChIInChI=1S/C25H18BrNO2/c1-14-8-2-7-13-19(14)27-23(28)21-20-15-9-3-5-11-17(15)25(26,22(21)24(27)29)18-12-6-4-10-16(18)20/h2-13,20-22H,1H3/t20?,21-,22-,25?/m0/s1
InChIKeyXCDDESXMGPMCON-NFJKTXFASA-N
XLogP4.90
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (15S,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (15S,19S)-1-bromo-17-(2-methylphenyl)-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,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 2272955) is (15S,19S)-1-bromo-17-(2-methylphenyl)-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,19S)-1-bromo-17-(2-methylphenyl)-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,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is Cc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)C1c3ccccc3C2(Br)c2ccccc21.
What is the InChIKey of (15S,19S)-1-bromo-17-(2-methylphenyl)-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 XCDDESXMGPMCON-NFJKTXFASA-N. The full InChI is InChI=1S/C25H18BrNO2/c1-14-8-2-7-13-19(14)27-23(28)21-20-15-9-3-5-11-17(15)25(26,22(21)24(27)29)18-12-6-4-10-16(18)20/h2-13,20-22H,1H3/t20?,21-,22-,25?/m0/s1.
What are the key properties of (15S,19S)-1-bromo-17-(2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
(15S,19S)-1-bromo-17-(2-methylphenyl)-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 444.33 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-1-bromo-17-(2-methylphenyl)-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 2272955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).