1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid

C19H24BrN5O4 — CID 67979315

IUPAC1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2nc3c(Br)cnn3c(N3CC(C(=O)O)C3)c2CC1
InChIInChI=1S/C19H24BrN5O4/c1-19(2,3)29-18(28)23-6-4-12-14(5-7-23)22-15-13(20)8-21-25(15)16(12)24-9-11(10-24)17(26)27/h8,11H,4-7,9-10H2,1-3H3,(H,26,27)
InChIKeyCYEFNIWZACYNLI-UHFFFAOYSA-N
MW466.34 g/mol
LogP2.35
Rot. Bonds2

About 1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid

1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid (PubChem CID 67979315) has the molecular formula C19H24BrN5O4 and a molecular weight of 466.34 g/mol. Its IUPAC name is 1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid
PubChem CID67979315
Molecular FormulaC19H24BrN5O4
Molecular Weight466.34 g/mol
Exact Mass465.10
IUPAC Name1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2nc3c(Br)cnn3c(N3CC(C(=O)O)C3)c2CC1
InChIInChI=1S/C19H24BrN5O4/c1-19(2,3)29-18(28)23-6-4-12-14(5-7-23)22-15-13(20)8-21-25(15)16(12)24-9-11(10-24)17(26)27/h8,11H,4-7,9-10H2,1-3H3,(H,26,27)
InChIKeyCYEFNIWZACYNLI-UHFFFAOYSA-N
XLogP2.35
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.34
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl 8-chloro-4-iodo-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
CID 86667170
tert-butyl 4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-9-yl)piperazine-1-carboxylate
CID 46096757
3-bromo-7-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-6-methylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid
CID 175269709
tert-butyl 4-(3-bromopyrazolo[1,5-a]pyrimidin-5-yl)oxypiperidine-1-carboxylate
CID 118975176
tert-butyl 8-(cyclobutadienyl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene-12-carboxylate
CID 67979323
14,14-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-11-carboxylic acid
CID 155343784
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
CID 144698217
tert-butyl 3-(3-bromo-7-chloropyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;tert-butyl 3-(3-bromo-7-methoxypyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 161488537
5-bromopyrimidine;tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 162047212
tert-butyl 2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 46261777
tert-butyl 4-(4-bromo-5-ethylpyrazol-1-yl)piperidine-1-carboxylate
CID 118961780
tert-butyl 4-(6-methyl-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-3-yl)piperazine-1-carboxylate
CID 158782306

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid (CID 67979315) is 1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CCc2nc3c(Br)cnn3c(N3CC(C(=O)O)C3)c2CC1.
What is the InChIKey of 1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid?
The InChIKey is CYEFNIWZACYNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN5O4/c1-19(2,3)29-18(28)23-6-4-12-14(5-7-23)22-15-13(20)8-21-25(15)16(12)24-9-11(10-24)17(26)27/h8,11H,4-7,9-10H2,1-3H3,(H,26,27).
What are the key properties of 1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid?
1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid has a molecular weight of 466.34 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-12-[(2-methylpropan-2-yl)oxycarbonyl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 67979315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).