17-(4-bromophenyl)-4-butan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

C28H24BrNO2 — CID 71675691

IUPAC17-(4-bromophenyl)-4-butan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCCC(C)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)N(c3ccc(Br)cc3)C(=O)C12
InChIInChI=1S/C28H24BrNO2/c1-3-15(2)16-8-13-21-22(14-16)24-20-7-5-4-6-19(20)23(21)25-26(24)28(32)30(27(25)31)18-11-9-17(29)10-12-18/h4-15,23-26H,3H2,1-2H3
InChIKeyAFDMIXBJFWGUDQ-UHFFFAOYSA-N
MW486.41 g/mol
LogP6.36
Rot. Bonds3

About 17-(4-bromophenyl)-4-butan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione

17-(4-bromophenyl)-4-butan-2-yl-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 71675691) has the molecular formula C28H24BrNO2 and a molecular weight of 486.41 g/mol. Its IUPAC name is 17-(4-bromophenyl)-4-butan-2-yl-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 Name17-(4-bromophenyl)-4-butan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
PubChem CID71675691
Molecular FormulaC28H24BrNO2
Molecular Weight486.41 g/mol
Exact Mass485.10
IUPAC Name17-(4-bromophenyl)-4-butan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
SMILESCCC(C)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)N(c3ccc(Br)cc3)C(=O)C12
InChIInChI=1S/C28H24BrNO2/c1-3-15(2)16-8-13-21-22(14-16)24-20-7-5-4-6-19(20)23(21)25-26(24)28(32)30(27(25)31)18-11-9-17(29)10-12-18/h4-15,23-26H,3H2,1-2H3
InChIKeyAFDMIXBJFWGUDQ-UHFFFAOYSA-N
XLogP6.36
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.41
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-(4-bromophenyl)-4-butan-2-yl-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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Related Compounds

17-(4-bromophenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675664
[4-[(1S,8S,15R,19S)-4-[(2S)-butan-2-yl]-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaen-17-yl]phenyl] acetate
CID 163170691
(15S,19R)-17-(4-bromophenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1106975
(1S,8S,15R,19S)-4-[(2R)-butan-2-yl]-17-[3-[hydroxy(oxido)amino]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 163155693
17-(4-methylphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675618
17-(4-ethoxyphenyl)-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 71675637
(15R,19S)-17-[4-[(15R,19R)-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl]phenyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 9499743
(15R,19S)-17-(4-methylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1375546
17-methyl-4-propan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione
CID 153041343
(1R,8R,15R,19R)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
CID 94864455
(1S,8R,15R,19R)-17-[4-(4-bromophenoxy)phenyl]-4,11-ditert-butyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9(14),10,12-hexaene-16,18-dione
CID 98090927
(1R,8R,9S,13R)-11-(4-bromophenyl)-11-azatetracyclo[6.5.2.02,7.09,13]pentadeca-2,4,6-triene-10,12,14-trione
CID 124792843

Frequently Asked Questions

What is the IUPAC name of 17-(4-bromophenyl)-4-butan-2-yl-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 17-(4-bromophenyl)-4-butan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione (CID 71675691) is 17-(4-bromophenyl)-4-butan-2-yl-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 17-(4-bromophenyl)-4-butan-2-yl-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 17-(4-bromophenyl)-4-butan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione is CCC(C)c1ccc2c(c1)C1c3ccccc3C2C2C(=O)N(c3ccc(Br)cc3)C(=O)C12.
What is the InChIKey of 17-(4-bromophenyl)-4-butan-2-yl-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 AFDMIXBJFWGUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrNO2/c1-3-15(2)16-8-13-21-22(14-16)24-20-7-5-4-6-19(20)23(21)25-26(24)28(32)30(27(25)31)18-11-9-17(29)10-12-18/h4-15,23-26H,3H2,1-2H3.
What are the key properties of 17-(4-bromophenyl)-4-butan-2-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2(7),3,5,9,11,13-hexaene-16,18-dione?
17-(4-bromophenyl)-4-butan-2-yl-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 486.41 g/mol, XLogP of 6.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-bromophenyl)-4-butan-2-yl-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 71675691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).