tert-butyl N-[11-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate

C21H24FN7O2 — CID 58758596

IUPACtert-butyl N-[11-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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(CN)n3)cc2c2c1ncn2C
InChIInChI=1S/C21H24FN7O2/c1-21(2,3)31-20(30)29(5)19-16-17(28(4)10-24-16)11-8-14(26-18(11)27-19)13-7-6-12(22)15(9-23)25-13/h6-8,10H,9,23H2,1-5H3,(H,26,27)
InChIKeyXJUPWVLBSVFGOI-UHFFFAOYSA-N
MW425.47 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[11-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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 58758596) has the molecular formula C21H24FN7O2 and a molecular weight of 425.47 g/mol. Its IUPAC name is tert-butyl N-[11-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate
PubChem CID58758596
Molecular FormulaC21H24FN7O2
Molecular Weight425.47 g/mol
Exact Mass425.20
IUPAC Nametert-butyl N-[11-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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(CN)n3)cc2c2c1ncn2C
InChIInChI=1S/C21H24FN7O2/c1-21(2,3)31-20(30)29(5)19-16-17(28(4)10-24-16)11-8-14(26-18(11)27-19)13-7-6-12(22)15(9-23)25-13/h6-8,10H,9,23H2,1-5H3,(H,26,27)
InChIKeyXJUPWVLBSVFGOI-UHFFFAOYSA-N
XLogP3.48
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.47
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[11-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-7-yl]-N-methylcarbamate (CID 58758596) is tert-butyl N-[11-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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(CN)n3)cc2c2c1ncn2C.
What is the InChIKey of tert-butyl N-[11-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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 XJUPWVLBSVFGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2/c1-21(2,3)31-20(30)29(5)19-16-17(28(4)10-24-16)11-8-14(26-18(11)27-19)13-7-6-12(22)15(9-23)25-13/h6-8,10H,9,23H2,1-5H3,(H,26,27).
What are the key properties of tert-butyl N-[11-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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 425.47 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[11-[6-(aminomethyl)-5-fluoro-2-pyridinyl]-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 58758596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).