14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

C22H18BrN3O3S — CID 4689100

IUPAC14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(=O)c5ccc(Br)cc5)cnc4c3cc2CO1
InChIInChI=1S/C22H18BrN3O3S/c1-22(2)8-16-13(10-29-22)7-15-18-19(30-20(15)25-16)21(28)26(11-24-18)9-17(27)12-3-5-14(23)6-4-12/h3-7,11H,8-10H2,1-2H3
InChIKeyCAFXVVAKGYWSBY-UHFFFAOYSA-N
MW484.38 g/mol
LogP4.50
Rot. Bonds3

About 14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one

14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (PubChem CID 4689100) has the molecular formula C22H18BrN3O3S and a molecular weight of 484.38 g/mol. Its IUPAC name is 14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.

Molecular Properties

Compound Name14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
PubChem CID4689100
Molecular FormulaC22H18BrN3O3S
Molecular Weight484.38 g/mol
Exact Mass483.03
IUPAC Name14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one
SMILESCC1(C)Cc2nc3sc4c(=O)n(CC(=O)c5ccc(Br)cc5)cnc4c3cc2CO1
InChIInChI=1S/C22H18BrN3O3S/c1-22(2)8-16-13(10-29-22)7-15-18-19(30-20(15)25-16)21(28)26(11-24-18)9-17(27)12-3-5-14(23)6-4-12/h3-7,11H,8-10H2,1-2H3
InChIKeyCAFXVVAKGYWSBY-UHFFFAOYSA-N
XLogP4.50
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.38
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The IUPAC name of 14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one (CID 4689100) is 14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one.
What is the SMILES notation for 14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The canonical SMILES for 14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is CC1(C)Cc2nc3sc4c(=O)n(CC(=O)c5ccc(Br)cc5)cnc4c3cc2CO1.
What is the InChIKey of 14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
The InChIKey is CAFXVVAKGYWSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O3S/c1-22(2)8-16-13(10-29-22)7-15-18-19(30-20(15)25-16)21(28)26(11-24-18)9-17(27)12-3-5-14(23)6-4-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one?
14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one has a molecular weight of 484.38 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(4-bromophenyl)-2-oxoethyl]-5,5-dimethyl-6-oxa-17-thia-2,12,14-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),12-pentaen-15-one is sourced from PubChem (CID 4689100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).