tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate

C22H21FN6O2 — CID 67526908

IUPACtert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc2[nH]c(-c3ccc(F)c(C#N)c3)cc2c2c1ncn2C
InChIInChI=1S/C22H21FN6O2/c1-22(2,3)31-21(30)29(5)20-17-18(28(4)11-25-17)14-9-16(26-19(14)27-20)12-6-7-15(23)13(8-12)10-24/h6-9,11H,1-5H3,(H,26,27)
InChIKeyORPHAWVZEKMXGR-UHFFFAOYSA-N
MW420.45 g/mol
LogP4.50
Rot. Bonds2

About tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate

tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate (PubChem CID 67526908) has the molecular formula C22H21FN6O2 and a molecular weight of 420.45 g/mol. Its IUPAC name is tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate
PubChem CID67526908
Molecular FormulaC22H21FN6O2
Molecular Weight420.45 g/mol
Exact Mass420.17
IUPAC Nametert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)c1nc2[nH]c(-c3ccc(F)c(C#N)c3)cc2c2c1ncn2C
InChIInChI=1S/C22H21FN6O2/c1-22(2,3)31-21(30)29(5)20-17-18(28(4)11-25-17)14-9-16(26-19(14)27-20)12-6-7-15(23)13(8-12)10-24/h6-9,11H,1-5H3,(H,26,27)
InChIKeyORPHAWVZEKMXGR-UHFFFAOYSA-N
XLogP4.50
TPSA99.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate (CID 67526908) is tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)c1nc2[nH]c(-c3ccc(F)c(C#N)c3)cc2c2c1ncn2C.
What is the InChIKey of tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate?
The InChIKey is ORPHAWVZEKMXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6O2/c1-22(2,3)31-21(30)29(5)20-17-18(28(4)11-25-17)14-9-16(26-19(14)27-20)12-6-7-15(23)13(8-12)10-24/h6-9,11H,1-5H3,(H,26,27).
What are the key properties of tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate?
tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate has a molecular weight of 420.45 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[11-(3-cyano-4-fluorophenyl)-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate is sourced from PubChem (CID 67526908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).