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

C28H24BrNO3 — CID 3306828

IUPAC17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCc1cc(Br)ccc1N1C(=O)C2C3c4ccccc4C(C(C)O)(c4ccccc43)C2C1=O
InChIInChI=1S/C28H24BrNO3/c1-3-16-14-17(29)12-13-22(16)30-26(32)24-23-18-8-4-6-10-20(18)28(15(2)31,25(24)27(30)33)21-11-7-5-9-19(21)23/h4-15,23-25,31H,3H2,1-2H3
InChIKeyFSYSGVQCJDDPFN-UHFFFAOYSA-N
MW502.41 g/mol
LogP4.94
Rot. Bonds3

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

17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 3306828) has the molecular formula C28H24BrNO3 and a molecular weight of 502.41 g/mol. Its IUPAC name is 17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-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 Name17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
PubChem CID3306828
Molecular FormulaC28H24BrNO3
Molecular Weight502.41 g/mol
Exact Mass501.09
IUPAC Name17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
SMILESCCc1cc(Br)ccc1N1C(=O)C2C3c4ccccc4C(C(C)O)(c4ccccc43)C2C1=O
InChIInChI=1S/C28H24BrNO3/c1-3-16-14-17(29)12-13-22(16)30-26(32)24-23-18-8-4-6-10-20(18)28(15(2)31,25(24)27(30)33)21-11-7-5-9-19(21)23/h4-15,23-25,31H,3H2,1-2H3
InChIKeyFSYSGVQCJDDPFN-UHFFFAOYSA-N
XLogP4.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-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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Related Compounds

(15R,19S)-17-(3-bromophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98425714
(15R,19S)-1-[(1R)-1-hydroxyethyl]-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 6552737
(15R,19R)-1-[(1R)-1-hydroxyethyl]-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 7788229
(15S,19S)-1-[(1R)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 42562989
(15S,19R)-1-[(1S)-1-hydroxyethyl]-17-naphthalen-1-yl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 42562987
(15S,19R)-17-(4-ethoxy-2-nitrophenyl)-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 30024012
(15R,19R)-17-(3-chlorophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 6547786
3-(4-bromo-2-ethylphenyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 81290029
(15S,19R)-17-(4-ethoxyphenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 98228872
(15R,19R)-17-(4-fluorophenyl)-1-[(1S)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 92847459
(15S,19R)-17-benzyl-1-[(1R)-1-hydroxyethyl]-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 40558610
(15R,19S)-1-acetyl-17-(2-ethylphenyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 7375172

Frequently Asked Questions

What is the IUPAC name of 17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-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 17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 3306828) is 17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-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 17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-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 17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CCc1cc(Br)ccc1N1C(=O)C2C3c4ccccc4C(C(C)O)(c4ccccc43)C2C1=O.
What is the InChIKey of 17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-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 FSYSGVQCJDDPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24BrNO3/c1-3-16-14-17(29)12-13-22(16)30-26(32)24-23-18-8-4-6-10-20(18)28(15(2)31,25(24)27(30)33)21-11-7-5-9-19(21)23/h4-15,23-25,31H,3H2,1-2H3.
What are the key properties of 17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?
17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-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 502.41 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-bromo-2-ethylphenyl)-1-(1-hydroxyethyl)-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 3306828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).