(15S,19S)-17-(4-bromo-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 1312266

IUPAC(15S,19S)-17-(4-bromo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1cc(Br)ccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C25H18BrNO2/c1-13-12-14(26)10-11-19(13)27-24(28)22-20-15-6-2-3-7-16(15)21(23(22)25(27)29)18-9-5-4-8-17(18)20/h2-12,20-23H,1H3/t20?,21?,22-,23-/m0/s1
InChIKeyCGPWKFRCBCMKST-BBITVKMKSA-N
MW444.33 g/mol
LogP5.15
Rot. Bonds1

About (15S,19S)-17-(4-bromo-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)-17-(4-bromo-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 1312266) has the molecular formula C25H18BrNO2 and a molecular weight of 444.33 g/mol. Its IUPAC name is (15S,19S)-17-(4-bromo-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)-17-(4-bromo-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 CID1312266
Molecular FormulaC25H18BrNO2
Molecular Weight444.33 g/mol
Exact Mass443.05
IUPAC Name(15S,19S)-17-(4-bromo-2-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCc1cc(Br)ccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O
InChIInChI=1S/C25H18BrNO2/c1-13-12-14(26)10-11-19(13)27-24(28)22-20-15-6-2-3-7-16(15)21(23(22)25(27)29)18-9-5-4-8-17(18)20/h2-12,20-23H,1H3/t20?,21?,22-,23-/m0/s1
InChIKeyCGPWKFRCBCMKST-BBITVKMKSA-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 (15S,19S)-17-(4-bromo-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)-17-(4-bromo-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)-17-(4-bromo-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 1312266) is (15S,19S)-17-(4-bromo-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)-17-(4-bromo-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)-17-(4-bromo-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 Cc1cc(Br)ccc1N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O.
What is the InChIKey of (15S,19S)-17-(4-bromo-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 CGPWKFRCBCMKST-BBITVKMKSA-N. The full InChI is InChI=1S/C25H18BrNO2/c1-13-12-14(26)10-11-19(13)27-24(28)22-20-15-6-2-3-7-16(15)21(23(22)25(27)29)18-9-5-4-8-17(18)20/h2-12,20-23H,1H3/t20?,21?,22-,23-/m0/s1.
What are the key properties of (15S,19S)-17-(4-bromo-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)-17-(4-bromo-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 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,19S)-17-(4-bromo-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 1312266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).