13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

C16H16BrN3O2S — CID 143160268

IUPAC13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOC1CCC(n2cnc3c(sc4nccc(Br)c43)c2=O)CC1
InChIInChI=1S/C16H16BrN3O2S/c1-22-10-4-2-9(3-5-10)20-8-19-13-12-11(17)6-7-18-15(12)23-14(13)16(20)21/h6-10H,2-5H2,1H3
InChIKeyQCGHWQDPIQYEHW-UHFFFAOYSA-N
MW394.29 g/mol
LogP3.90
Rot. Bonds2

About 13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one

13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (PubChem CID 143160268) has the molecular formula C16H16BrN3O2S and a molecular weight of 394.29 g/mol. Its IUPAC name is 13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.

Molecular Properties

Compound Name13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
PubChem CID143160268
Molecular FormulaC16H16BrN3O2S
Molecular Weight394.29 g/mol
Exact Mass393.01
IUPAC Name13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
SMILESCOC1CCC(n2cnc3c(sc4nccc(Br)c43)c2=O)CC1
InChIInChI=1S/C16H16BrN3O2S/c1-22-10-4-2-9(3-5-10)20-8-19-13-12-11(17)6-7-18-15(12)23-14(13)16(20)21/h6-10H,2-5H2,1H3
InChIKeyQCGHWQDPIQYEHW-UHFFFAOYSA-N
XLogP3.90
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one with MolForge

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Related Compounds

5-cycloheptyl-13-pyrrol-1-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143160527
13-(dimethylamino)-5-methyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;13-(dimethylamino)-5-piperidin-4-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 158600251
13-(ethynylamino)-5-(4-methoxycyclohexyl)-11-methyl-8-thia-3,5,10,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-trien-6-one
CID 143488221
13-anilino-5-[(3R)-3-methylcyclohexyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 70868990
12-amino-5-cyclohexyl-13-hydrazinyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143431624
7-bromo-3-cyclopropylimidazo[4,5-b]pyridine
CID 84700561
5-cyclohexyl-13-(2-hydroxyethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one;2-methyl-3-(4-methylphenyl)-5-sulfanylpyrimidin-4-one
CID 160589357
13-amino-5-(4-methoxyphenyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 23656913
1-(4-methoxycyclohexyl)imidazol-2-amine
CID 165480135
13-methoxy-5-(5-methyl-1-bicyclo[5.1.0]octa-2,5-dienyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 143487800
5-chloro-2-[1-(4-methoxycyclohexyl)imidazol-2-yl]pyridine
CID 165419504
13-(dimethylamino)-5-(6-fluoro-4-methoxycyclohexa-1,3-dien-1-yl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
CID 153048129

Frequently Asked Questions

What is the IUPAC name of 13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The IUPAC name of 13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one (CID 143160268) is 13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one.
What is the SMILES notation for 13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The canonical SMILES for 13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is COC1CCC(n2cnc3c(sc4nccc(Br)c43)c2=O)CC1.
What is the InChIKey of 13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
The InChIKey is QCGHWQDPIQYEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN3O2S/c1-22-10-4-2-9(3-5-10)20-8-19-13-12-11(17)6-7-18-15(12)23-14(13)16(20)21/h6-10H,2-5H2,1H3.
What are the key properties of 13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one?
13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one has a molecular weight of 394.29 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-bromo-5-(4-methoxycyclohexyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one is sourced from PubChem (CID 143160268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).