2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide

C17H14BrClN4O2 — CID 172622848

IUPAC2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C2CC1C2)Nc1ncc(Cl)cn1
InChIInChI=1S/C17H14BrClN4O2/c18-10-1-2-13-14(5-10)9-3-12(4-9)23(16(13)25)8-15(24)22-17-20-6-11(19)7-21-17/h1-2,5-7,9,12H,3-4,8H2,(H,20,21,22,24)
InChIKeyGZLFULUWMKSXEW-UHFFFAOYSA-N
MW421.68 g/mol
LogP3.23
Rot. Bonds3

About 2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide

2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide (PubChem CID 172622848) has the molecular formula C17H14BrClN4O2 and a molecular weight of 421.68 g/mol. Its IUPAC name is 2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide
PubChem CID172622848
Molecular FormulaC17H14BrClN4O2
Molecular Weight421.68 g/mol
Exact Mass420.00
IUPAC Name2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide
SMILESO=C(CN1C(=O)c2ccc(Br)cc2C2CC1C2)Nc1ncc(Cl)cn1
InChIInChI=1S/C17H14BrClN4O2/c18-10-1-2-13-14(5-10)9-3-12(4-9)23(16(13)25)8-15(24)22-17-20-6-11(19)7-21-17/h1-2,5-7,9,12H,3-4,8H2,(H,20,21,22,24)
InChIKeyGZLFULUWMKSXEW-UHFFFAOYSA-N
XLogP3.23
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.68
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide with MolForge

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Related Compounds

2-[4-(1-fluorocyclopropyl)-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl]-N-(5-fluoropyrimidin-2-yl)acetamide;molecular hydrogen
CID 172622850
2-[6-bromo-4-(difluoromethyl)-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371885
2-[(4R)-6-bromo-4-[(1R)-1-fluoroethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371613
N-(5-chloropyrimidin-2-yl)-2-[(2'S,4S)-6-cyclopropyl-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]acetamide
CID 163371847
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371837
2-(6-bromo-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl)-N-pyrimidin-2-ylacetamide
CID 163371396
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-(5-fluoropyrimidin-2-yl)acetamide
CID 163371440
N-(5-chloropyrimidin-2-yl)-2-(6-methyl-1-oxo-3,4-dihydroisoquinolin-2-yl)acetamide;ethane
CID 169212369
2-(6-bromo-1-oxo-3,4-dihydroisoquinolin-2-yl)-N-pyrimidin-2-ylacetamide
CID 166106426
N-(5-chloropyrimidin-2-yl)-2-(2-cyclopropyl-7-methyl-4-oxofuro[2,3-d]pyridazin-5-yl)acetamide
CID 168980094
2-(6-bromo-1-hydroxy-3-oxo-1H-isoindol-2-yl)acetic acid
CID 91444435
2-[(2'S,4S)-6-bromo-2'-fluoro-1-oxospiro[3H-isoquinoline-4,1'-cyclopropane]-2-yl]-N-(1H-pyrazolo[3,4-d]pyrimidin-6-yl)acetamide
CID 176795411

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide?
The IUPAC name of 2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide (CID 172622848) is 2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide?
The canonical SMILES for 2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide is O=C(CN1C(=O)c2ccc(Br)cc2C2CC1C2)Nc1ncc(Cl)cn1.
What is the InChIKey of 2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide?
The InChIKey is GZLFULUWMKSXEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN4O2/c18-10-1-2-13-14(5-10)9-3-12(4-9)23(16(13)25)8-15(24)22-17-20-6-11(19)7-21-17/h1-2,5-7,9,12H,3-4,8H2,(H,20,21,22,24).
What are the key properties of 2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide?
2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide has a molecular weight of 421.68 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-8-oxo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-9-yl)-N-(5-chloropyrimidin-2-yl)acetamide is sourced from PubChem (CID 172622848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).