17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one

C24H27BrINOS — CID 163454523

IUPAC17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one
SMILESCSC1=IC(C)C2(CCc3ccccc3CCCc3ccc(Br)cc32)C(=O)N1C
InChIInChI=1S/C24H27BrINOS/c1-16-24(22(28)27(2)23(26-16)29-3)14-13-18-8-5-4-7-17(18)9-6-10-19-11-12-20(25)15-21(19)24/h4-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-3H3
InChIKeyBJHSEOQYCYGQPO-UHFFFAOYSA-N
MW584.36 g/mol
LogP6.09
Rot. Bonds1

About 17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one

17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one (PubChem CID 163454523) has the molecular formula C24H27BrINOS and a molecular weight of 584.36 g/mol. Its IUPAC name is 17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one.

Molecular Properties

Compound Name17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one
PubChem CID163454523
Molecular FormulaC24H27BrINOS
Molecular Weight584.36 g/mol
Exact Mass583.00
IUPAC Name17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one
SMILESCSC1=IC(C)C2(CCc3ccccc3CCCc3ccc(Br)cc32)C(=O)N1C
InChIInChI=1S/C24H27BrINOS/c1-16-24(22(28)27(2)23(26-16)29-3)14-13-18-8-5-4-7-17(18)9-6-10-19-11-12-20(25)15-21(19)24/h4-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-3H3
InChIKeyBJHSEOQYCYGQPO-UHFFFAOYSA-N
XLogP6.09
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.36
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one?
The IUPAC name of 17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one (CID 163454523) is 17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one.
What is the SMILES notation for 17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one?
The canonical SMILES for 17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one is CSC1=IC(C)C2(CCc3ccccc3CCCc3ccc(Br)cc32)C(=O)N1C.
What is the InChIKey of 17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one?
The InChIKey is BJHSEOQYCYGQPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrINOS/c1-16-24(22(28)27(2)23(26-16)29-3)14-13-18-8-5-4-7-17(18)9-6-10-19-11-12-20(25)15-21(19)24/h4-5,7-8,11-12,15-16H,6,9-10,13-14H2,1-3H3.
What are the key properties of 17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one?
17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one has a molecular weight of 584.36 g/mol, XLogP of 6.09, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17'-bromo-3,6-dimethyl-2-methylsulfanylspiro[1λ3-ioda-3-azacyclohexene-5,2'-tricyclo[12.4.0.05,10]octadeca-1(14),5,7,9,15,17-hexaene]-4-one is sourced from PubChem (CID 163454523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).