N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

C21H20BrFN6OS — CID 51893898

IUPACN-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrFN6OS/c22-14-3-7-16(8-4-14)24-19(30)12-31-21-26-25-20-18-11-17(13-1-5-15(23)6-2-13)27-29(18)10-9-28(20)21/h1-10,17-18,20,25,27H,11-12H2,(H,24,30)
InChIKeyQQEOVPMYXWYDLH-UHFFFAOYSA-N
MW503.40 g/mol
LogP3.57
Rot. Bonds4

About N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide

N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (PubChem CID 51893898) has the molecular formula C21H20BrFN6OS and a molecular weight of 503.40 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
PubChem CID51893898
Molecular FormulaC21H20BrFN6OS
Molecular Weight503.40 g/mol
Exact Mass502.06
IUPAC NameN-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
SMILESO=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrFN6OS/c22-14-3-7-16(8-4-14)24-19(30)12-31-21-26-25-20-18-11-17(13-1-5-15(23)6-2-13)27-29(18)10-9-28(20)21/h1-10,17-18,20,25,27H,11-12H2,(H,24,30)
InChIKeyQQEOVPMYXWYDLH-UHFFFAOYSA-N
XLogP3.57
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(4-fluorophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893897
N-(4-bromophenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide
CID 51893933
N-(4-fluorophenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893992
N-(3-fluoro-4-methylphenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038598
N-(4-cyanophenyl)-2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 53038582
methyl 4-[[2-[[11-(4-methylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038587
methyl 2-[[2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038642
2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 51893923
ethyl 4-[[2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetyl]amino]benzoate
CID 53038881
N-(3-methoxyphenyl)-2-[(11-phenyl-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl)sulfanyl]acetamide
CID 53006837
N-(2,4-dimethoxyphenyl)-2-[[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide
CID 51893980
2-[[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 53038685

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide (CID 51893898) is N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is O=C(CSC1=NNC2C3CC(c4ccc(F)cc4)NN3C=CN12)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
The InChIKey is QQEOVPMYXWYDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN6OS/c22-14-3-7-16(8-4-14)24-19(30)12-31-21-26-25-20-18-11-17(13-1-5-15(23)6-2-13)27-29(18)10-9-28(20)21/h1-10,17-18,20,25,27H,11-12H2,(H,24,30).
What are the key properties of N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide?
N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide has a molecular weight of 503.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]sulfanyl]acetamide is sourced from PubChem (CID 51893898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).