tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate

C16H20ClN3O2 — CID 162388693

IUPACtert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3ncc(Cl)cc3c2CC1
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-6-4-11-12-8-10(17)9-18-14(12)19-13(11)5-7-20/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyFKBCRFZNNCKONX-UHFFFAOYSA-N
MW321.81 g/mol
LogP3.55
Rot. Bonds

About tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate

tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate (PubChem CID 162388693) has the molecular formula C16H20ClN3O2 and a molecular weight of 321.81 g/mol. Its IUPAC name is tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
PubChem CID162388693
Molecular FormulaC16H20ClN3O2
Molecular Weight321.81 g/mol
Exact Mass321.12
IUPAC Nametert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2[nH]c3ncc(Cl)cc3c2CC1
InChIInChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-6-4-11-12-8-10(17)9-18-14(12)19-13(11)5-7-20/h8-9H,4-7H2,1-3H3,(H,18,19)
InChIKeyFKBCRFZNNCKONX-UHFFFAOYSA-N
XLogP3.55
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate with MolForge

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Related Compounds

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CID 46843517
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CID 59854562
tert-butyl 11-methylsulfanyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 122580752
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tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
methyl 8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 113089288
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate?
The IUPAC name of tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate (CID 162388693) is tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate is CC(C)(C)OC(=O)N1CCc2[nH]c3ncc(Cl)cc3c2CC1.
What is the InChIKey of tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate?
The InChIKey is FKBCRFZNNCKONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2/c1-16(2,3)22-15(21)20-6-4-11-12-8-10(17)9-18-14(12)19-13(11)5-7-20/h8-9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate?
tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate has a molecular weight of 321.81 g/mol, XLogP of 3.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-6,8,12-triazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),3,5-tetraene-12-carboxylate is sourced from PubChem (CID 162388693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).