7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide

C21H17F3N6O2 — CID 171783408

IUPAC7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide
SMILESCN(C(=O)c1cc2c(cn1)nc(N)c1cncn12)[C@@H]1COCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H17F3N6O2/c1-29(18-9-32-8-11-4-12(21(22,23)24)2-3-13(11)18)20(31)14-5-16-15(6-27-14)28-19(25)17-7-26-10-30(16)17/h2-7,10,18H,8-9H2,1H3,(H2,25,28)/t18-/m1/s1
InChIKeyIKEBSLOBZHZFFS-GOSISDBHSA-N
MW442.40 g/mol
LogP3.22
Rot. Bonds2

About 7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide

7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide (PubChem CID 171783408) has the molecular formula C21H17F3N6O2 and a molecular weight of 442.40 g/mol. Its IUPAC name is 7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide.

Molecular Properties

Compound Name7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide
PubChem CID171783408
Molecular FormulaC21H17F3N6O2
Molecular Weight442.40 g/mol
Exact Mass442.14
IUPAC Name7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide
SMILESCN(C(=O)c1cc2c(cn1)nc(N)c1cncn12)[C@@H]1COCc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H17F3N6O2/c1-29(18-9-32-8-11-4-12(21(22,23)24)2-3-13(11)18)20(31)14-5-16-15(6-27-14)28-19(25)17-7-26-10-30(16)17/h2-7,10,18H,8-9H2,1H3,(H2,25,28)/t18-/m1/s1
InChIKeyIKEBSLOBZHZFFS-GOSISDBHSA-N
XLogP3.22
TPSA98.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide?
The IUPAC name of 7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide (CID 171783408) is 7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide.
What is the SMILES notation for 7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide?
The canonical SMILES for 7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide is CN(C(=O)c1cc2c(cn1)nc(N)c1cncn12)[C@@H]1COCc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide?
The InChIKey is IKEBSLOBZHZFFS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H17F3N6O2/c1-29(18-9-32-8-11-4-12(21(22,23)24)2-3-13(11)18)20(31)14-5-16-15(6-27-14)28-19(25)17-7-26-10-30(16)17/h2-7,10,18H,8-9H2,1H3,(H2,25,28)/t18-/m1/s1.
What are the key properties of 7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide?
7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide has a molecular weight of 442.40 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-N-methyl-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-1H-isochromen-4-yl]-2,4,8,11-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaene-12-carboxamide is sourced from PubChem (CID 171783408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).