4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one

C14H12BrNO2SSe — CID 3662162

IUPAC4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one
SMILESCC12COc3ccc(Br)cc3C1c1[se]c(=O)[nH]c1SC2
InChIInChI=1S/C14H12BrNO2SSe/c1-14-5-18-9-3-2-7(15)4-8(9)10(14)11-12(19-6-14)16-13(17)20-11/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyGVLXAGBKDQMWEB-UHFFFAOYSA-N
MW417.19 g/mol
LogP2.83
Rot. Bonds

About 4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one

4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one (PubChem CID 3662162) has the molecular formula C14H12BrNO2SSe and a molecular weight of 417.19 g/mol. Its IUPAC name is 4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one.

Molecular Properties

Compound Name4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one
PubChem CID3662162
Molecular FormulaC14H12BrNO2SSe
Molecular Weight417.19 g/mol
Exact Mass416.89
IUPAC Name4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one
SMILESCC12COc3ccc(Br)cc3C1c1[se]c(=O)[nH]c1SC2
InChIInChI=1S/C14H12BrNO2SSe/c1-14-5-18-9-3-2-7(15)4-8(9)10(14)11-12(19-6-14)16-13(17)20-11/h2-4,10H,5-6H2,1H3,(H,16,17)
InChIKeyGVLXAGBKDQMWEB-UHFFFAOYSA-N
XLogP2.83
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.19
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 7196395
10-methyl-12-oxa-4,8-dithia-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),3(7),14,16,18,20-hexaen-5-one
CID 3709903
(3R,4R)-6-bromo-3-methyl-3-piperidin-1-yl-2,4-dihydrochromen-4-ol
CID 40544126
7-bromo-3-(hydroxymethyl)-3-methyl-2H-chromen-4-one
CID 165178364
(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
CID 98288279
(11S)-2,9-dibromo-6,11-dihydrobenzo[c][1]benzoxepine-11-carbaldehyde
CID 125471015
7-bromo-3,3-dimethyl-2H-chromen-4-one;7-bromo-3,3-dimethyl-2,4-dihydrochromen-4-ol
CID 157120222
N-(6-bromo-3,4-dihydro-2H-chromen-4-yl)-2,5-dimethylpyrrol-1-amine
CID 79090045
6'-bromo-5,5-dimethylspiro[1,3-oxazolidine-4,3'-2H-1-benzofuran]-2-one
CID 165396975
(1R,10R)-16-bromo-8,12-dioxa-4,6-diazatetracyclo[8.8.0.02,7.013,18]octadeca-2(7),13(18),14,16-tetraene-3,5-dione
CID 8015889
(1'R,4S,9'R)-4'-bromospiro[1,3-oxazolidine-4,13'-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene]-2,11'-dione
CID 155929391
2-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913657

Frequently Asked Questions

What is the IUPAC name of 4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
The IUPAC name of 4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one (CID 3662162) is 4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one.
What is the SMILES notation for 4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
The canonical SMILES for 4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one is CC12COc3ccc(Br)cc3C1c1[se]c(=O)[nH]c1SC2.
What is the InChIKey of 4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
The InChIKey is GVLXAGBKDQMWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO2SSe/c1-14-5-18-9-3-2-7(15)4-8(9)10(14)11-12(19-6-14)16-13(17)20-11/h2-4,10H,5-6H2,1H3,(H,16,17).
What are the key properties of 4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one?
4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one has a molecular weight of 417.19 g/mol, XLogP of 2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-10-methyl-8-oxa-12-thia-16-selena-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,13(17)-tetraen-15-one is sourced from PubChem (CID 3662162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).