tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate

C18H21BrN4O4 — CID 171513631

IUPACtert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2c(Br)c(=O)n3nc(C4=CCOCC4)nc3n21
InChIInChI=1S/C18H21BrN4O4/c1-18(2,3)27-16(25)12-5-4-11-13(19)15(24)23-17(22(11)12)20-14(21-23)10-6-8-26-9-7-10/h6,12H,4-5,7-9H2,1-3H3
InChIKeyKFNFXQJQZJDUPW-UHFFFAOYSA-N
MW437.29 g/mol
LogP2.29
Rot. Bonds2

About tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate

tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate (PubChem CID 171513631) has the molecular formula C18H21BrN4O4 and a molecular weight of 437.29 g/mol. Its IUPAC name is tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
PubChem CID171513631
Molecular FormulaC18H21BrN4O4
Molecular Weight437.29 g/mol
Exact Mass436.07
IUPAC Nametert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)C1CCc2c(Br)c(=O)n3nc(C4=CCOCC4)nc3n21
InChIInChI=1S/C18H21BrN4O4/c1-18(2,3)27-16(25)12-5-4-11-13(19)15(24)23-17(22(11)12)20-14(21-23)10-6-8-26-9-7-10/h6,12H,4-5,7-9H2,1-3H3
InChIKeyKFNFXQJQZJDUPW-UHFFFAOYSA-N
XLogP2.29
TPSA87.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (10S,12R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513534
4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid
CID 171513618
tert-butyl (10R,12R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513629
tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513641
ethyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513674
4-(3,6-dihydro-2H-pyran-4-yl)-8-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylic acid
CID 171513697
tert-butyl (10R,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513711
tert-butyl (10S,12S)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513733
tert-butyl (10R,12R)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513737
tert-butyl (10S,12R)-8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513783
tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-8-[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 171513822
tert-butyl (10R)-4-(3,6-dihydro-2H-pyran-4-yl)-10-methyl-8-[(1S,6S)-5-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate
CID 172065991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?
The IUPAC name of tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate (CID 171513631) is tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate is CC(C)(C)OC(=O)C1CCc2c(Br)c(=O)n3nc(C4=CCOCC4)nc3n21.
What is the InChIKey of tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?
The InChIKey is KFNFXQJQZJDUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O4/c1-18(2,3)27-16(25)12-5-4-11-13(19)15(24)23-17(22(11)12)20-14(21-23)10-6-8-26-9-7-10/h6,12H,4-5,7-9H2,1-3H3.
What are the key properties of tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate?
tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate has a molecular weight of 437.29 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-4-(3,6-dihydro-2H-pyran-4-yl)-7-oxo-1,3,5,6-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,8-triene-12-carboxylate is sourced from PubChem (CID 171513631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).